Mrv0541 02241204322D          

 14 14  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    1.4289    0.0000    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
    0.0000    0.0000    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0939

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=C(C)C(C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO2/c1-6-4-5-8(9(11)7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)

> <INCHI_KEY>
FNAAOMSRAVKQGQ-UHFFFAOYSA-N

> <FORMULA>
C10H12ClNO2

> <MOLECULAR_WEIGHT>
213.661

> <EXACT_MASS>
213.05565634

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.66154007605103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-3,4-dimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
3.101524777333333

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.767332662541968

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
55.651

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-3,4-dimethylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0939

> <NAME>
Carbanolate

> <CAS>
671-04-5

> <SYNONYMS>
2-Chloro-4,5-dimethylphenol methyl carbamate; 2-Chloro-4,5-dimethylphenol methylcarbamate; 2-Chloro-4,5-dimethylphenyl methylcarbamate; 2-Chloro-4,5-dimethylphenyl N-methylcarbamate; 2-Chloro-4,5-dimethylphenyl-N-methylcarbamate; 2-Chloro-4,5-xylyl N-methylcarbamate; 3,4-Dimethyl-6-chlorophenyl N-methylcarbamate; 6-Chloro-3,4-dimethylphenyl N-methylcarbamate; 6-Chloro-3,4-xylenyl N-methylcarbamate; 6-Chloro-3,4-xylyl methylcarbamate; 6-Chloro-3,4-xylyl N-methylcarbamate; Banol; Banol tuco sok; Carbamic acid, methyl-, (2-chloro-4,5-dimethyl)phenyl ester; Carbamic acid, methyl-, 2-chloro-4,5-xylyl ester; Carbamic acid, methyl-, 6-chloro-3,4-xylyl ester; Carbanolic acid; Chloroxylam; Phenol, 2-chloro-4,5-dimethyl-, methyl carbamate; Phenol, 2-chloro-4,5-dimethyl-, methylcarbamate

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

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