Mrv1652309272007392D          

  7  7  0  0  0  0            999 V2000
    1.5229    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    1.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020370

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3

> <INCHI_KEY>
HLPIHRDZBHXTFJ-UHFFFAOYSA-N

> <FORMULA>
C6H8O

> <MOLECULAR_WEIGHT>
96.1271

> <EXACT_MASS>
96.057514878

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.789376863453032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylfuran

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.8355750543333331

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.806391977480637

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
28.245100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylfuran

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB020370

> <GENERIC_NAME>
2-Ethylfuran

$$$$