Mrv0541 02241218242D          

 15 13  0  0  0  0            999 V2000
   -4.2889    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4296    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889    0.3526    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5741    1.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -1.5908    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
 12 14  2  0  0  0  0
M  CHG  2  13  -1  15   1
M  END
> <DATABASE_ID>
CHEM007511

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;/h2-11H2,1H3,(H,13,14);/q;+1/p-1

> <INCHI_KEY>
BTURAGWYSMTVOW-UHFFFAOYSA-M

> <FORMULA>
C12H23NaO2

> <MOLECULAR_WEIGHT>
222.2996

> <EXACT_MASS>
222.159574655

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.37436471370939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium dodecanoate

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.478308117666667

> <ALOGPS_LOGS>
-4.71

> <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>
69.5167

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium laurate

> <JCHEM_VEBER_RULE>
0

> <NAME>
SODIUM LAURATE

> <CAS>
629-25-4

> <SYNONYMS>
Dodecanoic acid, sodium salt; Sodium dodecanoate; Sodium dodecanoate; Dodecanoic acid, sodium salt

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