Mrv1652304202019402D          
 
  7  7  0  0  0  0            999 V2000
   11.1938   -9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1938   -8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -9.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9018   -9.5299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -7.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661   -9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661   -8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063662

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

> <INCHI_KEY>
UBQKCCHYAOITMY-UHFFFAOYSA-N

> <FORMULA>
C5H5NO

> <MOLECULAR_WEIGHT>
95.0993

> <EXACT_MASS>
95.037113787

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.200287283659224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridin-2-ol

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
1.0464655973333332

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.700690095151401

> <JCHEM_PKA_STRONGEST_BASIC>
2.429271976905061

> <JCHEM_POLAR_SURFACE_AREA>
33.120000000000005

> <JCHEM_REFRACTIVITY>
26.195499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-pyridone

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0063662

> <GENERIC_NAME>
2-Hydroxypyridine

$$$$