Mrv0541 02241203552D          

  8  7  0  0  0  0            999 V2000
   10.4972  -12.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5597  -12.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5597  -11.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3846  -11.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7347  -11.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3222  -12.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5597  -11.8425    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7347  -13.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
HMDB0012296

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1

> <INCHI_KEY>
LFWNPKYGVKNNAB-UHFFFAOYSA-N

> <FORMULA>
C6H14NO

> <MOLECULAR_WEIGHT>
116.1815

> <EXACT_MASS>
116.107539075

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.573294711300273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-oxopropyl)azanium

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-4.164558319805079

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.768244966519287

> <JCHEM_PKA_STRONGEST_BASIC>
-8.475134482540318

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.5374

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-oxopropyl)azanium

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0012296

> <GENERIC_NAME>
Trimethylaminoacetone

> <SYNONYMS>
(2-Oxopropyl)trimethylammonium; Acetonyltrimethylammonium; N,N,N-Trimethyl-2-oxo-1-Propanaminium

$$$$