Mrv0541 04191212182D          

  4  3  0  0  0  0            999 V2000
   12.9717  -12.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6862  -12.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4006  -12.9376    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.6862  -11.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
DB03166

> <DATABASE_NAME>
drugbank

> <SMILES>
CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

> <INCHI_KEY>
InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955940651539537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
59.01330434

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C2H3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.80

> <JCHEM_MASS>
59.044

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
23.480800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetate ion

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03166

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Acetic acid

> <SYNONYMS>
Ethanoat; Ethanoate

> <BRANDS>
Borofair; VoSoL

$$$$