Mrv0541 02241205032D          

 14 14  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    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
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1090

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)N(C(=O)CCl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

> <INCHI_KEY>
MFOUDYKPLGXPGO-UHFFFAOYSA-N

> <FORMULA>
C11H14ClNO

> <MOLECULAR_WEIGHT>
211.688

> <EXACT_MASS>
211.076391782

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.231010904151645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-phenyl-N-(propan-2-yl)acetamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.385749041333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.77052682239026

> <JCHEM_PKA_STRONGEST_BASIC>
-6.447717717502192

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
57.957500000000024

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propachlor

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1090

> <NAME>
Propachlor

> <CAS>
1918-16-7

> <SYNONYMS>
2-Chloro-N-(1-methylethyl)-N-phenylacetamide; 2-Chloro-N-isopropyl-N-phenylacetamide; 2-Chloro-N-isopropylacetanilide; a-Chloro-n-isopropylacetanilide; Acilid; Albras propachlor; Albrass; alpha-chloro-N-Isopropylacetanilid; Alpha-chloro-n-isopropylacetanilide; Amber; Atlas orange; Bexton; Bexton 4L; Caswell No. 194; Chloressigsaeure-N-isopropylanilid; Chloro-n-isopropylacetanilide; Croptex; Isopropyl-2-chloroacetanilide; Kartex a; N-Isopropyl-2-chloroacetanilide; N-isopropyl-a-chloroacetanilide; N-isopropyl-alpha-chloroacetanilide; N-Methylethyl-N-chloroacidobenzene; Nitacid; Niticid; Portman propachlor 50FL; Prolex; Prolexpropaclor; Propachlor and atrazine; Propachlore; Ramrod; Ramrod 65; Ramrod flowable; Ramrod-atrazine; Satecid; Sentinel; Tripart granular; Tripart sentinel

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Amide; Chloroacetanilide; Food Toxin; Lachrymator; Household Toxin; Synthetic Compound

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