Mrv1652303102016512D          

 14 13  0  0  0  0            999 V2000
    8.3488   -9.7574    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4922   -9.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633   -9.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344  -10.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363   -9.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613  -10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7778   -9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067   -9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9212   -9.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067  -10.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357   -9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3502   -9.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646   -9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7791   -9.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
BMDB0096045

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H24NO2/c1-5-6-7-8-11(13)14-10-9-12(2,3)4/h5-10H2,1-4H3/q+1

> <INCHI_KEY>
FKJUAGXPCITGLZ-UHFFFAOYSA-N

> <FORMULA>
C11H24NO2

> <MOLECULAR_WEIGHT>
202.3138

> <EXACT_MASS>
202.180704017

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
24.874039697363777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(hexanoyloxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.1869019104717453

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.047174484621801

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
69.7754

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(hexanoyloxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0096045

> <GENERIC_NAME>
Caproylcholine

$$$$