Mrv0541 02231220562D          

 13 13  0  0  0  0            999 V2000
   14.9650  -10.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2505   -9.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2505   -9.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5361   -8.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216   -9.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216   -9.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5361  -10.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071   -8.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5361   -7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9650   -8.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3927   -9.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2505   -7.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216   -7.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006954

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=NC=C(C=O)C(C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)

> <INCHI_KEY>
JTWNWNJMNSJYDL-UHFFFAOYSA-N

> <FORMULA>
C8H7NO4

> <MOLECULAR_WEIGHT>
181.1455

> <EXACT_MASS>
181.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.371586057138806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.38134763627945817

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.585262402745876

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.289801127456996

> <JCHEM_PKA_STRONGEST_BASIC>
2.6475706703452264

> <JCHEM_POLAR_SURFACE_AREA>
87.49000000000001

> <JCHEM_REFRACTIVITY>
44.3137

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006954

> <GENERIC_NAME>
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate

$$$$