Mrv0541 02231217442D          

  9  9  0  0  0  0            999 V2000
    2.1434   -0.4125    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 O   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 N   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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04533

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(O)C(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3

> <INCHI_KEY>
ZMXYNJXDULEQCK-UHFFFAOYSA-N

> <FORMULA>
C7H9NO

> <MOLECULAR_WEIGHT>
123.1525

> <EXACT_MASS>
123.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005220722491637363

> <JCHEM_AVERAGE_POLARIZABILITY>
13.292005241009445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-methylphenol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.3541759296666664

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.69305126939275

> <JCHEM_PKA_STRONGEST_BASIC>
4.736520307262232

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
37.7805

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04533

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00100

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-4-methylphenol

> <SYNONYMS>
2-Amino-p-cresol; 2-Hydroxy-5-methylaniline; 3-Amino-4-hydroxytoluene; 4-Methyl-2-aminophenol

$$$$