Mrv1652307282019542D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   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
    1.2375   -0.7145    0.0000 O   0  5  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
  2  4  2  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
T3D3268

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
QTBSBXVTEAMEQO-UHFFFAOYSA-M

> <FORMULA>
C2H3O2

> <MOLECULAR_WEIGHT>
59.044

> <EXACT_MASS>
59.01330434

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.955986793934291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetate

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.80

> <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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3268

> <NAME>
Acetic acid

> <CAS>
64-19-7

> <SYNONYMS>
Acetasol; Acetate; ACETATE ion; Acetic acid, ion(1-); Azetat; Borofair; CH3-COO(-); Ethanoat; Ethanoate; Ethanoic acid; Ethylate; Ethylic acid; Glacial acetate; Glacial acetic acid; Kyselina octova; MeCO2 anion; Methanecarboxylate; Methanecarboxylic acid; Vinegar; Vinegar acid; Volsol; VoSoL

> <TYPES>
Organic Compound; Indicator and Reagent; Pesticide; Drug; Food Toxin; Bacterial Toxin; Anti-Bacterial Agent; Metabolite; Fragrance Toxin; Cosmetic Toxin; Lachrymator; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

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