Mrv0541 02231219552D          

 12 13  0  0  0  0            999 V2000
   13.4676   -7.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4442   -9.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2191  -10.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7529   -9.9089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0384   -8.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9627   -8.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9627  -10.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7529   -9.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4676   -8.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1820   -9.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1820   -9.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4676  -10.3215    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 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004291

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=NC=C2C(=O)OCC2=C1O

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

> <INCHI_KEY>
PPAXBSPBIWBREI-UHFFFAOYSA-N

> <FORMULA>
C8H7NO3

> <MOLECULAR_WEIGHT>
165.1461

> <EXACT_MASS>
165.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.443728031042546

> <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-3-one

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.13808250166666675

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.08733239763994

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9163967050474975

> <JCHEM_PKA_STRONGEST_BASIC>
4.1647683898220595

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
41.0534

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-pyridoxolactone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004291

> <GENERIC_NAME>
5-Pyridoxolactone

> <SYNONYMS>
3-Carboxy-4-(hydroxymethyl)-5-hydroxy-6-methylpyridine lactone; 5-Pyridoxic acid g-lactone; 5-pyridoxic acid lactone; a-Pyracin; alpha-Pyracin; Pyracin-5; Pyridoxic acid gamma-lactone

$$$$