Mrv1572004191602322D          

  9  7  0  0  0  0            999 V2000
    1.0461   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  CHG  2   8  -1   9   1
M  END
> <DATABASE_ID>
CHEM008963

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2.Na/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);/q;+1/p-1

> <INCHI_KEY>
UDWXLZLRRVQONG-UHFFFAOYSA-M

> <FORMULA>
C6H11NaO2

> <MOLECULAR_WEIGHT>
138.142

> <EXACT_MASS>
138.06567387

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.817288941890412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hexanoate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.8108961276666666

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.090214000852688

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
41.9107

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hexanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hexanoic acid, sodium salt

> <CAS>
10051-44-2

$$$$