3-Furoic acid.mol
  Mrv1652305261923572D          

  8  8  0  0  0  0            999 V2000
   -0.4125   -1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022049

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=COC=C1

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

> <INCHI_KEY>
IHCCAYCGZOLTEU-UHFFFAOYSA-N

> <FORMULA>
C5H4O3

> <MOLECULAR_WEIGHT>
112.0835

> <EXACT_MASS>
112.016043994

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.678148318377772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan-3-carboxylic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.7710742443333334

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.311645800455931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.076295353853603

> <JCHEM_POLAR_SURFACE_AREA>
50.44

> <JCHEM_REFRACTIVITY>
25.827600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-furoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022049

> <GENERIC_NAME>
3-Furoic acid

$$$$