Mrv1652305062021432D          

  7  7  0  0  0  0            999 V2000
    2.3645    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109709

> <DATABASE_NAME>
bmdb

> <SMILES>
O=C1C=CNC=C1

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

> <INCHI_KEY>
GCNTZFIIOFTKIY-UHFFFAOYSA-N

> <FORMULA>
C5H5NO

> <MOLECULAR_WEIGHT>
95.0993

> <EXACT_MASS>
95.037113787

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.133682076194205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dihydropyridin-4-one

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
0.2737516506666667

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.001210899949346

> <JCHEM_PKA_STRONGEST_BASIC>
-5.279261552422342

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
27.6164

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4pyridone

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0109709

> <GENERIC_NAME>
4-Hydroxypyridine

$$$$