Mrv0541 02241214542D          

 21 19  0  0  0  0            999 V2000
   -6.4343   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044   -0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.3774    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7193    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -0.8609    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  2  19  -1  21   1
M  END
> <DATABASE_ID>
CHEM007526

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);/q;+1/p-1

> <INCHI_KEY>
RYYKJJJTJZKILX-UHFFFAOYSA-M

> <FORMULA>
C18H35NaO2

> <MOLECULAR_WEIGHT>
306.4591

> <EXACT_MASS>
306.253475039

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.16408445195867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium octadecanoate

> <ALOGPS_LOGP>
8.18

> <JCHEM_LOGP>
7.145720107666667

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
97.1227

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium n-octadecanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
SODIUM STEARATE

> <CAS>
822-16-2

> <SYNONYMS>
Sodium octadecanoate; Stearic acid, sodium salt

$$$$