Mrv0541 02231219142D          

  8  7  0  0  0  0            999 V2000
   17.8875   -4.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3163   -4.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6020   -2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1730   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4585   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8875   -4.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7441   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6020   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022717

> <DATABASE_NAME>
foodb

> <SMILES>
CCCC(O)C(O)=O

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

> <INCHI_KEY>
JRHWHSJDIILJAT-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.834773660076316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypentanoic acid

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.49526154199999994

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284641269964371

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1421099451224626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7973131043245454

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
27.9648

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentanoic acid, 2-hydroxy-

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022717

> <GENERIC_NAME>
2-Hydroxyvaleric acid

$$$$