Mrv0541 02241219322D          

 11  9  0  0  0  0            999 V2000
   -3.0715   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309    0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.0755    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9309    1.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -1.1613    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <DATABASE_ID>
FDB011449

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2.Na/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1

> <INCHI_KEY>
BYKRNSHANADUFY-UHFFFAOYSA-M

> <FORMULA>
C8H15NaO2

> <MOLECULAR_WEIGHT>
166.1933

> <EXACT_MASS>
166.096974399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.951037329124276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium octanoate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.700033457666666

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.192975275996319

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
51.112700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium octanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011449

> <GENERIC_NAME>
Sodium octanoate

$$$$