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>
NP0336714
> <DATABASE_NAME>
NP-MRD
> <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
$$$$