Mrv0541 02241205012D          

 13 13  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
    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  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1002

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)

> <INCHI_KEY>
VXPLXMJHHKHSOA-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.2157

> <EXACT_MASS>
179.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.17996466104463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl N-phenylcarbamate

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.6036302986666664

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.035543415910954

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9388434658683842

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
51.71200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl phenyl carbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1002

> <NAME>
Propham

> <CAS>
122-42-9

> <SYNONYMS>
1-Methylethyl phenylcarbamate; Agermin; Ban-hoe; Beet-kleen; Birgin; Carbamate pesticide ipc; Carbamic acid, phenyl, isopropyl ester; Carbanilic acid, isopropyl ester; Caswell No. 510; Chem Hoe FL4; Chem-hoe; Collavin; IFC; IFK; INPC; IPC; Ipc. ippc; IPPC; Iso.PPC; Isopropyl carbanilate; Isopropyl carbanilic acid ester; Isopropyl n-phenylcarbamate; Isopropyl phenyl urethane; Isopropyl phenylcarbamate; Isopropyl phenylcarbmate; Isopropyl-n-phenyl carbamate; Isopropyl-n-phenyl-carbamat; Isopropyl-n-phenylcarbamate; MSS IPC 50; N-phenyl isopropyl carbamate; N-phenyl-o-isopropylurethane; N-Phenylcarbamic acid, isopropyl ester; O-isopropyl n-phenyl carbamate; Ortho grass killer; Phenyl isopropyl carbamate; Phenylcarbamic acid, 1-methylethyl ester; Phenylcarbamic acid,1-methylethyl ester; Premalox; Profam; Prophos; RCRA waste no. U373; Tixit; Triherbide; Triherbide-ipc; Tuberit; Tuberite; USAF D-9

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

$$$$