Mrv0541 02241204592D          

 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
    0.7145   -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
   -0.7145    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 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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 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>
T3D0893

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC(C)=CC(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)

> <INCHI_KEY>
NYOKZHDTNBDPOB-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.2423

> <EXACT_MASS>
193.110278729

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.68523127183514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,5-trimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
3.0109014903333335

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.77127290832301

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
55.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,5-trimethylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0893

> <NAME>
2,3,5-Trimethylphenyl methylcarbamate

> <CAS>
2655-15-4

> <SYNONYMS>
2,3,5(or 3,4,5)-Trimethylphenol methylcarbamate; 2,3,5-Landrin; 2,3,5-Trimethacarb; 2,3,5-Trimethylphenol methylcarbamate; 2,3,5-Trimethylphenyl methylcarbamic acid; 2,3,5-trimethylphenyl N-methylcarbamate; Broot; Carbamic acid, methyl-, 2,3,5-trimethylphenyl ester; Landrin; Landrin b; Methylcarbamic acid 2,3,5-trimethylphenyl ester; Phenol, 2,3,5(or 3,4,5)-trimethyl-, methylcarbamate; Phenol, 2,3,5(or 3,4,5)-trimethyl-, methylcarbamate (9CI); Phenol, 2,3,5-trimethyl-, methylcarbamate (9CI); Shell SD 8786; Trimethacarb; Trimethylphenyl methylcarbamate

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

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