Mrv0541 02231219192D          

  8  7  0  0  0  0            999 V2000
   15.7468   -3.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3193   -3.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -4.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -3.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4613   -3.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8903   -3.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1758   -4.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6047   -3.7262    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  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002011

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(CO)CC(O)=O

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

> <INCHI_KEY>
ZGYGEPZZMAXSKH-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.912681109086346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-methylbutanoic acid

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.1499469926666665

> <ALOGPS_LOGS>
0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.487778583149005

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.589412306262043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5977380607571785

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
28.2719

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyisopentanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002011

> <GENERIC_NAME>
4-Hydroxyisovaleric acid

> <SYNONYMS>
4-Hydroxyisopentanoate; 4-Hydroxyisopentanoic acid; 4-Hydroxyisovalerate

$$$$