Mrv1652309272007342D          

  8  8  0  0  0  0            999 V2000
10001.406610000.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.121410000.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.021010000.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.353610000.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6085 9999.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4335 9999.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.688410000.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.411310001.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000951

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)

> <INCHI_KEY>
SMNDYUVBFMFKNZ-UHFFFAOYSA-N

> <FORMULA>
C5H4O3

> <MOLECULAR_WEIGHT>
112.0835

> <EXACT_MASS>
112.016043994

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.795118389590135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan-2-carboxylic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.6910753679999999

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.5094420345971225

> <JCHEM_PKA_STRONGEST_BASIC>
6.412956533041503

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
25.7051

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000951

> <GENERIC_NAME>
2-Furancarboxylic acid

$$$$