Mrv1652303182019222D          

  6  5  0  0  0  0            999 V2000
    2.0479    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.3333    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
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01392

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

> <INCHI_KEY>
FERIUCNNQQJTOY-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.216958179769016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.9217587976666666

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.907922196332106

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
21.8716

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyric acid

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01392

> <GENERIC_NAME>
butanoic acid

> <SYNONYMS>
1-butanoate; 1-butanoic acid; 1-Butyrate; 1-Butyric acid; 1-Propanecarboxylate; 1-Propanecarboxylic acid; acide butanoique; acide butyrique; BUA; Butanate; Butanic acid; butanoate; Butanoic acid; butoic acid; Buttersaeure; Butyrate; butyric acid; C4:0; Ethylacetate; Ethylacetic acid; Honey robber; Kyselina maselna; n-Butanoate; n-Butanoic acid; n-Butyrate; n-Butyric acid; n-C3H7COOH; Propanecarboxylate; Propanecarboxylic acid; Propylformate; Propylformic acid

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