Mrv1652303102016462D          

  9  8  0  0  0  0            999 V2000
   11.7081  -15.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1206  -14.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831  -15.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9456  -14.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4707  -15.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580  -13.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6457  -15.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1830  -13.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9456  -13.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  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
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041004

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)

> <INCHI_KEY>
IWHLYPDWHHPVAA-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.243634575644695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxyhexanoic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.37421751100000017

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.843935536859917

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.710101883850394

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922627018970158

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
33.0023

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxyhexanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxyhexanoic acid

> <CAS>
1191-25-9

$$$$