Mrv0541 10151207072D          

 11 11  0  0  0  0            999 V2000
   -2.8286   -0.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161   -2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -1.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB029766

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)C1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O4/c1-2-10-7(9)5-3-4-6(8)11-5/h5H,2-4H2,1H3

> <INCHI_KEY>
MJQGWRVDIFBMNW-UHFFFAOYSA-N

> <FORMULA>
C7H10O4

> <MOLECULAR_WEIGHT>
158.1519

> <EXACT_MASS>
158.057908808

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.330701710710729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 5-oxooxolane-2-carboxylate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.34219291233333327

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.902765138565653

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
35.6557

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 5-oxooxolane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029766

> <GENERIC_NAME>
4-Carboethoxy-gamma-butyrolactone

$$$$