Mrv0541 02241204322D          

 14 14  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
   -0.7145   -0.4125    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 N   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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0909

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O2/c1-6-4-8(14-10(13)12-3)5-7(2)9(6)11/h4-5H,11H2,1-3H3,(H,12,13)

> <INCHI_KEY>
WUCVFDPUWPSAKL-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O2

> <MOLECULAR_WEIGHT>
194.2304

> <EXACT_MASS>
194.105527702

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.082578202687056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-3,5-dimethylphenyl N-methylcarbamate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.6685541470000003

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.772495438125805

> <JCHEM_PKA_STRONGEST_BASIC>
3.5088512826885845

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
55.54660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-3,5-dimethylphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0909

> <NAME>
4-Amino-3,5-xylyl methylcarbamate

> <CAS>
831-76-5

> <SYNONYMS>
4-Amino-3,5-dimethylphenol methylcarbamate (ester); 4-amino-3,5-Xylyl methylcarbamate; 4-amino-3,5-Xylyl methylcarbamic acid; Aminozectran; Methylcarbamic acid 4-amino-3,5-xylyl ester; Phenol, 4-amino-3,5-dimethyl-, methylcarbamate (ester)

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

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