Mrv1652305271900202D          

  9  9  0  0  0  0            999 V2000
    0.8667    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -0.9905    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000952

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3

> <INCHI_KEY>
HDJLSECJEQSPKW-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.11

> <EXACT_MASS>
126.031694058

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.957537890597644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl furan-2-carboxylate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.036969424

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0960575710944256

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
30.474200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furoic acid, methyl ester

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000952

> <GENERIC_NAME>
Methyl 2-furoate

$$$$