Mrv0541 02241221282D          

 17 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.2578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8359    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   -0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
CHEM007518

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h2-13H2,1H3,(H,15,16);/q;+1/p-1

> <INCHI_KEY>
JUQGWKYSEXPRGL-UHFFFAOYSA-M

> <FORMULA>
C14H27NaO2

> <MOLECULAR_WEIGHT>
250.3527

> <EXACT_MASS>
250.190874783

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.62147968814441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium tetradecanoate

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
5.367445447666666

> <ALOGPS_LOGS>
-5.63

> <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>
78.7187

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium myristate

> <JCHEM_VEBER_RULE>
0

> <NAME>
SODIUM MYRISTATE

> <CAS>
822-12-8

> <SYNONYMS>
Sodium tetradecanoate; Tetradecanoic acid, sodium salt; Tetradecanoic acid, sodium salt

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