Mrv0541 02241204592D          

 15 15  0  0  0  0            999 V2000
   -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
    0.0000    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    2.0625    0.0000 Cl  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
    2.1434    1.2375    0.0000 O   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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0896

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(Cl)=C(OC(=O)NCO)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C10H12ClNO3/c1-6-3-8(11)9(4-7(6)2)15-10(14)12-5-13/h3-4,13H,5H2,1-2H3,(H,12,14)

> <INCHI_KEY>
GVRRJRCKWLTTPL-UHFFFAOYSA-N

> <FORMULA>
C10H12ClNO3

> <MOLECULAR_WEIGHT>
229.66

> <EXACT_MASS>
229.050570962

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.749642173411836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-4,5-dimethylphenyl N-(hydroxymethyl)carbamate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.5215237076666672

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.8862364388437

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.854104578321092

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0233115442125067

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
56.7528

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-4,5-dimethylphenyl N-(hydroxymethyl)carbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0896

> <NAME>
2-Chloro-4,5-xylyl N-hydroxy-N-methylcarbamate

> <CAS>
14357-82-5

> <SYNONYMS>
(Hydroxymethyl)carbamic acid 6-chloro-3,4-xylyl ester; 2-chloro-4,5-Xylyl N-hydroxy-N-methylcarbamate; 2-chloro-4,5-Xylyl N-hydroxy-N-methylcarbamic acid; 2-Chloro-4,5-xylyl N-hydroxymethylcarbamate; Carbamic acid, (hydroxymethyl)-, 6-chloro-3,4-xylyl ester

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

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