Mrv0541 02241205002D          

 14 14  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0949

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)OC(=O)NC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)

> <INCHI_KEY>
CWJSHJJYOPWUGX-UHFFFAOYSA-N

> <FORMULA>
C10H12ClNO2

> <MOLECULAR_WEIGHT>
213.661

> <EXACT_MASS>
213.05565634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.31475657885246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl N-(3-chlorophenyl)carbamate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2076749749999998

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.893280726259103

> <JCHEM_PKA_STRONGEST_BASIC>
-1.112100932932667

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
56.51680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl m-chlorocarbanilate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0949

> <NAME>
Chlorpropham

> <CAS>
101-21-3

> <SYNONYMS>
(3-Chlorophenyl)carbamic acid, 1-methylethyl ester; 1-Methylethyl (3-chlorophenyl)carbamate; 1-Methylethyl(3-chlorophenyl)carbamate; 3-Chlorocarbanilic acid, isopropyl ester; Atlas CIPC 40; Beet-kleen; Bud nip; Bud-nip; Bygran; Carbamate; Carbamate pesticide cipc; Carbamic acid, (3-chlorophenyl)-, 1-methylethyl ester; Carbanilic acid, m-chloro-, isopropyl ester; Caswell No. 510A; Chlor ifc; Chlor ifk; Chlor ipc; Chlor ocarbanilic acid isopropyl ester; Chlor-ifc; Chloripc; Chloro ipc; Chloro-icp; Chloro-ifk; Chloro-ipc; Chlorocarbanilic acid isopropyl ester; Chloropropham; Chlorpropam; Chlorpropham cipc; Chlorprophame; Ci-ifk; Ci-ipc; CIPC; CL-ifk; Croptex chrome; Elbanil; Furloe; Furloe 3 EC; Furloe 3EC; Furloe 4EC; Furloe Chloro IPC 4EC; Furlow Chloro IPC 20G; Gro stop; Isopropyl (3-chlorophenyl)carbamate; Isopropyl 3-chlorocarbanilate; Isopropyl 3-chlorophenylcarbamate; Isopropyl chlorocarbanilate; Isopropyl m-chlorocarb anilate; Isopropyl m-chlorocarbanilate; Isopropyl meta-chlorocarbanilate; Isopropyl N-(3-Chlorophenol)carbamate; Isopropyl N-(3-Chlorophenyl) Carbamate; Isopropyl N-(3-chlorophenyl)carbamate; Isopropyl n-(m-chlorophenyl)carbamate; Isopropyl N-3-chlorophenyl; Isopropyl n-chlorophenylcarbamate; Isopropyl-m-chlorocarbanilate; Isopropyl-N-(3-chlorophenyl)carbamate; Isopropyl-N-(3-chlorphenyl)-carbamat; Isopropyl-N-3-chlorophenyl carbamate; Isopropyl-n-m-chlorophenyl-carbamate; Jack wilson chloro 51 oil; Jack Wilson chloro 51(oil); Keim-stop; Liro cipc; m-Chlorocarbanilic acid isopropyl ester; m-Chlorocarbanilic acid, isopropyl ester; Metoxon; Mirvale; MSS cipc; N-(3-Chloor-fenyl)-isopropyl carbamaat; N-(3-Chlor-phenyl)-isopropyl-carbamat; N-(3-Chloro phenyl)carbamate d'isopropyle; N-(3-Chlorophenyl)carbamic acid, isopropyl ester; N-(3-Chlorophenyl)isopropyl carbamate; N-(3-Cloro-fenil)-isopropil-carbammato; N-3-Chlorophenylisopropylcarbamate; Nexoval; o-Isopropyl N-(3-chlorophenyl)carbamate; Prevenol; Prevenol 56; Preventol; Preventol 56; Preweed; Residuren; Sopropyl N-3-chlorophenyl; Sprout nip; Sprout-nip ec; Spud-nic; Spud-nie; Spud-nip; Stopgerme-s; Taterpex; Warefog

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound

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