Mrv1652303202019002D          

 14 14  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.0000    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
    1.4289    0.8250    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0979

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-8(2)9-5-4-6-10(7-9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

> <INCHI_KEY>
GYKXQTKSWLAUIT-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.41750910391884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(propan-2-yl)phenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.7156464730000005

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771976128560283

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
54.95459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-isopropylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0979

> <NAME>
m-Cumenyl methylcarbamate

> <CAS>
64-00-6

> <SYNONYMS>
3-(1-Methylethyl)phenol methylcarbamate; 3-(1-Methylethyl)phenyl methylcarbamate; 3-Isopropylphenyl methylcarbamate; 3-Isopropylphenyl-N-methylcarbamate; Carbamic acid, methyl-, 3-(1-methylethyl)phenyl ester; Carbamic acid, methyl-, m-cumenyl ester; Carbamic acid, N-methyl-, 3-isopropylphenyl ester; Caswell No. 512A; Hercules 5727; Hercules AC 5727; M-cumenol methylcarbamate; m-Cumenyl methylcarbamic acid; M-isopropylphenol n-methylcarbamate; M-isopropylphenyl methylcarbamate; Methylcarbamic acid m-cumenyl ester; N-Methyl 3-isopropylphenyl carbamate; N-Methyl carbamate, m-1-propylphenyl; N-methyl-m-isopropylphenyl carbamate; Phenol, 3-(1-methylethyl)-, methyl carbamate; Phenol, m-isopropyl-, methylcarbamate; RCRA waste no. P202

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

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