Mrv0541 02241204332D          

 20 20  0  0  0  0            999 V2000
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    4.2059   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.2375    0.0000 Cl  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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1086

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1=CC=CC(CC)=C1N(CNC(C)=O)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C15H21ClN2O2/c1-4-12-7-6-8-13(5-2)15(12)18(14(20)9-16)10-17-11(3)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,19)

> <INCHI_KEY>
QTGVGIVRLSGTJJ-UHFFFAOYSA-N

> <FORMULA>
C15H21ClN2O2

> <MOLECULAR_WEIGHT>
296.792

> <EXACT_MASS>
296.129155633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.251757264070466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2,6-diethylphenyl)-N-(acetamidomethyl)acetamide

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.6603099073333345

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.70768654866225

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.838035188769226

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8301817718203748

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
80.27759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-(2,6-diethylphenyl)-N-(acetamidomethyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1086

> <NAME>
Amidochlor

> <CAS>
40164-67-8

> <SYNONYMS>
Caswell No. 005B; Limit

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Amine; Amide; Chloroacetanilide; Synthetic Compound

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