Mrv1652305261923542D          

  9  8  0  0  0  0            999 V2000
   11.7455   -6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7455   -5.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4565   -6.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0306   -6.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153   -6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852   -6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004   -6.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1744   -6.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309   -7.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022697

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)

> <INCHI_KEY>
NYHNVHGFPZAZGA-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.038583760539314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyhexanoic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.939830207

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284162726812554

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.257947363146006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797522654160839

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
32.565799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyhexanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022697

> <GENERIC_NAME>
2-Hydroxycaproic acid

$$$$