Mrv0541 02241205002D          

 12 12  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    0.7145   -1.2375    0.0000 O   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
    0.0000    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
    1.4289    0.0000    0.0000 C   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  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0910

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8ClNO2/c1-10-8(11)12-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)

> <INCHI_KEY>
WMMQJAQJAPXWDO-UHFFFAOYSA-N

> <FORMULA>
C8H8ClNO2

> <MOLECULAR_WEIGHT>
185.608

> <EXACT_MASS>
185.024356212

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.798282445192324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chlorophenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.0746819986666667

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772023682436362

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
45.5686

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chlorophenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0910

> <NAME>
4-Chlorophenyl-N-methylcarbamate

> <CAS>
2620-53-3

> <SYNONYMS>
4-Chlorophenyl methylcarbamate; 4-Chlorophenyl-N-methylcarbamic acid; Carbamic acid, methyl-, 4-chlorophenyl ester; Carbamic acid, methyl-, P-chlorophenyl ester; Carbamic acid, methyl-, P-chlorophenyl ester (6ci,7ci,8ci); Mephenate; P-chlorophenyl methylcarbamate

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

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