Mrv0541 02231219442D          

 12 13  0  0  0  0            999 V2000
   11.9851  -15.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9618  -17.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7367  -15.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2703  -17.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5558  -16.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4803  -17.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4803  -16.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2703  -16.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9851  -16.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995  -17.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995  -16.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9851  -17.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00787

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1=NC=C2COC(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3

> <INCHI_KEY>
HHPDVQLBYQFYFA-UHFFFAOYSA-N

> <FORMULA>
C8H7NO3

> <MOLECULAR_WEIGHT>
165.1461

> <EXACT_MASS>
165.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.422124463585153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-6-methyl-1H,3H-furo[3,4-c]pyridin-1-one

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.7880825016666668

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.863850246449726

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.295714062265013

> <JCHEM_PKA_STRONGEST_BASIC>
4.269539155258445

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
41.0534

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-pyridoxolactone

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00787

> <GENERIC_NAME>
4-Pyridoxolactone

> <SYNONYMS>
.beta.-Pyracin; 4-pyridoxic acid lactone; 4-Pyridoxolactone; beta-Pyracin; Furo[3,4-c]pyridin-1(3H)-one, 7-hydroxy-6-methyl-

$$$$