Mrv0541 02241204092D          

 12 12  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    0.7145    2.0625    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
  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  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0985

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)

> <INCHI_KEY>
VOEYXMAFNDNNED-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.632190543790557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.984058711666667

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.771981315290471

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
45.80499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kumiai

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0985

> <NAME>
Metolcarb

> <CAS>
1129-41-5

> <SYNONYMS>
3-Methylphenyl Methylcarbamate; 3-Methylphenyl N-methylcarbamate; 3-Tolyl methylcarbamate; 3-Tolyl N-methylcarbamate; Carbamic acid, methyl-, 3-methylphenyl ester; Carbamic acid, methyl-, 3-tolyl ester; Carbamic acid, methyl-, m-tolyl ester; Dicresyl; Dicresyl n-methylcarbamate; Kumiai; m-Cresyl ester OF N-methylcarbamic acid; M-cresyl methylcarbamate; M-cresyl n-methylcarbamate; M-methylphenyl methylcarbamate; M-tolyl methylcarbamate; M-tolyl n-methylcarbamate; Metacrate; Metholcarb; Methylcarbamic acid m-tolyl ester; MTMC; RCRA waste no. P190; Tsumacide; Tsumaunka; Tumacide

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

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