Mrv1652304272019282D          

 10 10  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
    0.4718    1.4520    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
    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
    0.4718   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -2.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -1.6236    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  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB006093

> <DATABASE_NAME>
CDB

> <SMILES>
OCC1=COC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4/c7-2-4-1-5(6(8)9)10-3-4/h1,3,7H,2H2,(H,8,9)

> <INCHI_KEY>
UCIWCPXQZAENQS-UHFFFAOYSA-N

> <FORMULA>
C6H6O4

> <MOLECULAR_WEIGHT>
142.11

> <EXACT_MASS>
142.026608673

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.895047191179614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.07627439933333337

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.458762740324037

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.626703508253102

> <JCHEM_PKA_STRONGEST_BASIC>
6.476279443598045

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
32.521

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006093

> <GENERIC_NAME>
4-(hydroxymethyl)furoic acid

$$$$