Mrv0541 02241204332D          

 19 19  0  0  0  0            999 V2000
    4.6184   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    3.3809   -0.5230    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
    1.7309   -0.5230    0.0000 O   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
    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
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1089

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3

> <INCHI_KEY>
WVQBLGZPHOPPFO-UHFFFAOYSA-N

> <FORMULA>
C15H22ClNO2

> <MOLECULAR_WEIGHT>
283.794

> <EXACT_MASS>
283.13390666

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.775785247166112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.453377022

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.750045136112536

> <JCHEM_PKA_STRONGEST_BASIC>
-4.104269512458126

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
78.9358

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pennant

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1089

> <NAME>
Metolachlor

> <CAS>
51218-45-2

> <SYNONYMS>
Bicep; Bicep 6L; Caswell No. 188DD; Codal; DUAL; Dual 25G; Dual 720EC; Dual 8E; Dual 960 EC; Dual II; Dual magnum; Dual triple; Humextra; Metelilachlor; Metetilachlor; Metolachlor (pesticide/fertilizer mixture); Metolachlor technical; Metolachlor, herbicide (C15-H22-N-O2-Cl); Metolaclor; Ontrack 8E; Pace 6L; Pennant; Primagram; Primextra; Turbo; Yibingjiacaoan

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

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