Mrv1652304272019022D          

  9  9  0  0  0  0            999 V2000
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -1.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005847

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H4O4/c6-3-1-2-9-4(3)5(7)8/h1-2,6H,(H,7,8)

> <INCHI_KEY>
ZEZWSSHHIPCGRN-UHFFFAOYSA-N

> <FORMULA>
C5H4O4

> <MOLECULAR_WEIGHT>
128.083

> <EXACT_MASS>
128.010958609

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.666104879005289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxyfuran-2-carboxylic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.0375100463333333

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.453513676055855

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.351106690596493

> <JCHEM_PKA_STRONGEST_BASIC>
11.238250507081567

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
27.686

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyfuran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005847

> <GENERIC_NAME>
Hydroxyfuroic acid

$$$$