Mrv1909 02082019372D          

  7  6  0  0  0  0            999 V2000
    0.0042    0.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    0.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.2046    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4275    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  2  0  0  0  0
  4  6  1  0  0  0  0
  1  2  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB04401

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1

> <INCHI_KEY>
SXKNCCSPZDCRFD-UHFFFAOYSA-N

> <FORMULA>
C5H12NO

> <MOLECULAR_WEIGHT>
102.1549

> <EXACT_MASS>
102.091889011

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.63573187359404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-oxoethyl)azanium

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-4.6528000948050785

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-8.17672175984932

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.0609

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04401

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Betaine aldehyde

> <SYNONYMS>
Glycine betaine aldehyde

$$$$