Mrv0541 02241221482D
13 11 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
2.1214 -0.2750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.8359 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 0.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5504 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2648 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9793 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4083 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1227 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8372 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5517 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2661 -0.2750 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
M CHG 2 1 1 2 -1
M END
> <DATABASE_ID>
FDB010121
> <DATABASE_NAME>
foodb
> <SMILES>
[K+].CCCCCCCCCC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2.K/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);/q;+1/p-1
> <INCHI_KEY>
QDIGBJJRWUZARS-UHFFFAOYSA-M
> <FORMULA>
C10H19KO2
> <MOLECULAR_WEIGHT>
210.355
> <EXACT_MASS>
210.102211713
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
21.138997293255812
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
potassium decanoate
> <ALOGPS_LOGP>
4.16
> <JCHEM_LOGP>
3.5891707876666663
> <ALOGPS_LOGS>
-3.51
> <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>
60.314699999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.57e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
potassium decanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010121
> <GENERIC_NAME>
Potassium caprate
$$$$