Mrv1652305271900312D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  CHG  2   2   1   5  -1
M  END
> <DATABASE_ID>
FDB010413

> <DATABASE_NAME>
foodb

> <SMILES>
C[N+](C)(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3

> <INCHI_KEY>
UYPYRKYUKCHHIB-UHFFFAOYSA-N

> <FORMULA>
C3H9NO

> <MOLECULAR_WEIGHT>
75.1097

> <EXACT_MASS>
75.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.40468714229359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethylmethanamine oxide

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-0.9342057176666667

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.662869181288156

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
22.033

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethylamine-n-oxide

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010413

> <GENERIC_NAME>
Trimethylamine oxide

$$$$