Mrv1533004191513182D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004133

> <DATABASE_NAME>
chemdb

> <SMILES>
COC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3

> <INCHI_KEY>
TZIHFWKZFHZASV-UHFFFAOYSA-N

> <FORMULA>
C2H4O2

> <MOLECULAR_WEIGHT>
60.052

> <EXACT_MASS>
60.021129369

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.324618058492563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl formate

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.1261503663333334

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.80776767317914

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
12.9223

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl formate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Formic acid, methyl ester

> <CAS>
107-31-3

> <SYNONYMS>
Coco acid triamine condensate, polycarboxylic acid salts; Coco alklydimethyl amine salts (generic); Coco alkyldimethyl amine salt; methyl formate; Methyl formate

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