Mrv0541 02231218302D          

  8  7  0  0  0  0            999 V2000
   13.2458   -8.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1037   -8.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3893   -7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6748   -8.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9603   -8.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6748   -9.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9603  -10.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3893   -8.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000396

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
ZMZQVAUJTDKQGE-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.898270599053731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)butanoic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.18397391933333335

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.51028800103905

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5138551197178725

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6964607220213894

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
28.2208

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylhydracrylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000396

> <GENERIC_NAME>
2-Ethylhydracrylic acid

> <SYNONYMS>
2-(hydroxymethyl)-Butyrate; 2-(hydroxymethyl)-Butyric acid; 2-(Hydroxymethyl)butyrate; 2-(Hydroxymethyl)butyric acid; 2-Ethyl-3-hydroxypropionate; 2-Ethyl-3-hydroxypropionic acid; 2-Ethylhydracrylate; 2-Ethylhydracrylic acid; 3-hydroxy-2-ethylpropanoate; 3-hydroxy-2-ethylpropanoic acid; 3-Hydroxy-2-ethylpropionate; 3-Hydroxy-2-ethylpropionic acid; 3-hydroxy-propionic acid ethyl ester; b-Hydroxy-a-ethylpropionate; b-Hydroxy-a-ethylpropionic acid; beta-Hydroxy-alpha-ethylpropionate; beta-Hydroxy-alpha-ethylpropionic acid

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