Mrv0541 08251413502D          

 14 14  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   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
    1.4289    0.8250    0.0000 C   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
    0.7145    2.0625    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  4  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0894

> <DATABASE_NAME>
t3db

> <SMILES>
CN=C(O)OCC1=C(Cl)C(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-3-2-4-7(10)8(6)11/h2-4H,5H2,1H3,(H,12,13)

> <INCHI_KEY>
SESJCOBCXSACPH-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2NO2

> <MOLECULAR_WEIGHT>
234.079

> <EXACT_MASS>
233.001033951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.88102162603989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl[(2,3-dichlorophenyl)methoxy]carboximidic acid

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
3.1627924345474017

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1181213399811774

> <JCHEM_PKA_STRONGEST_BASIC>
1.5922100930178062

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
55.999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl[(2,3-dichlorophenyl)methoxy]carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0894

> <NAME>
2,3-Dichlorobenzyl methylcarbamate

> <CAS>
62046-37-1

> <SYNONYMS>
2,3-Dichlorobenzyl methylcarbamic acid; 2,3-Dichlorobenzyl, N-methylcarbamate; 2,3-Sirmate; Benzenemethanol, 2,3(or 3,4)-dichloro-, methyl carbamate; Benzenemethanol, 2,3(or 3,4)-dichloro-, methylcarbamate; Benzenemethanol, 2,3-dichloro-, methylcarbamate; Carbamic acid, N-methyl-, 2,3-dichlorobenzyl ester; Dichlormate; Rowmate; Sirmate; Sirmate 4E

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Ether; Carbamate; Synthetic Compound

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