Mrv1652303182019222D          

  4  3  0  0  0  0            999 V2000
   -0.0074   -0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095    0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00056

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(O)=O

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

> <INCHI_KEY>
QTBSBXVTEAMEQO-UHFFFAOYSA-N

> <FORMULA>
C2H4O2

> <MOLECULAR_WEIGHT>
60.052

> <EXACT_MASS>
60.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.338057886014139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.2233457143333334

> <ALOGPS_LOGS>
0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.543439679000835

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
12.643699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00056

> <GENERIC_NAME>
Acetic acid

> <SYNONYMS>
Acetate; ACETATE ION; acetic acid; Acetic acid glacial; Acetic acid, glacial; Acid glacial, acetic; Acid, acetic; Acid, glacial acetic; Acide acetique; AcOH; Azetat; CH3-COOH; CH3CO2H; e 260; e-260; e260; Essigsaeure; Ethanoat; Ethanoate; Ethanoic acid; Ethoate; Ethoic acid; Ethylate; Ethylic acid; Glacial acetate; Glacial acetic acid; Glacial, acetic acid; HOAc; Hydrocortisone acetate; INS no. 260; Kyselina octova; MeCO2h; MeCOOH; Methanecarboxylate; Methanecarboxylic acid; Vinegar; Vinegar acid

$$$$