Mrv0541 02241204592D          

 12 12  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
    0.0000    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 O   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
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0898

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)OC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c1-9-8(11)12-7-5-3-2-4-6(7)10/h2-5,10H,1H3,(H,9,11)

> <INCHI_KEY>
CEHPRGMPLPBMLL-UHFFFAOYSA-N

> <FORMULA>
C8H9NO3

> <MOLECULAR_WEIGHT>
167.162

> <EXACT_MASS>
167.058243159

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.302478488291705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxyphenyl N-methylcarbamate

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.8170720006666665

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.774007291534467

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.14909287557421

> <JCHEM_PKA_STRONGEST_BASIC>
-4.354252821615781

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
42.7447

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyphenyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0898

> <NAME>
2-Hydroxyphenyl methylcarbamate

> <CAS>
10309-97-4

> <SYNONYMS>
1,2-Benzenediol, mono(methylcarbamate); 2-Hydroxyphenyl methylcarbamic acid; Carbamic acid, methyl-, O-hydroxyphenyl ester; Caswell No. 495D; O-hydroxyphenyl methylcarbamate; O-hydroxyphenyl n-methylcarbamate

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

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