Mrv1652305271900112D          

  5  4  0  0  0  0            999 V2000
   -4.3537    3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    3.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    4.5378    0.0000 O   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  1  0  0  0  0
  1  5  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB003253

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3

> <INCHI_KEY>
WBJINCZRORDGAQ-UHFFFAOYSA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.0785

> <EXACT_MASS>
74.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.320130895070666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl formate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.23065758833333322

> <ALOGPS_LOGS>
0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.815865490869983

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
17.670900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl formate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003253

> <GENERIC_NAME>
Ethyl formate

$$$$