Mrv1652305261923582D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289    0.8250    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   -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
    1.4289    0.0000    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 11  3  1  4  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0902

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)

> <INCHI_KEY>
CVQODEWAPZVVBU-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.2157

> <EXACT_MASS>
179.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.519968949088288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,5-dimethylphenoxy)-N-methylmethanimidic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.0064316578525783

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.157619618406315

> <JCHEM_PKA_STRONGEST_BASIC>
2.5948589673331637

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
51.367900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-3,5-dimethylphenoxy-N-methylmethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0902

> <NAME>
3,5-Dimethylphenyl methylcarbamate

> <CAS>
2655-14-3

> <SYNONYMS>
3,5-Dimethylphenol methylcarbamate; 3,5-Dimethylphenyl methylcarbamate (9CI); 3,5-Dimethylphenyl methylcarbamic acid; 3,5-Dimethylphenyl N-methylcarbamate; 3,5-Xylenol, methylcarbamate; 3,5-Xylenyl N-methylcarbamate; 3,5-Xylyl methylcarbamate; 3,5-Xylyl methylcarbamate (8CI); 3,5-Xylyl N-methylcarbamate; 3,5-Xylylester kyseliny methylkarbaminove; Carbamic acid, methyl-, 3,5-xylyl ester; Carbaron; Cosban; Macbal; Maqbal; Maqbarl; Methylcarbamic acid 3,5-xylyl ester; N-Methyl-3,5-xylyl carbamate; Phenol, 3,5-dimethyl-, methylcarbamate; Phenol, 3,5-dimethyl-, methylcarbamate (9CI); Profam; XMC; XMC (pesticide); XMC, JMAF

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

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