Mrv0541 02231219092D          

 10 10  0  0  0  0            999 V2000
    0.0037   -0.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.7722    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    1.2581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0037   -1.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
M  CHG  2   4   1   9  -1
M  END
> <DATABASE_ID>
BMDB0001466

> <DATABASE_NAME>
bmdb

> <SMILES>
C[N+](C)([O-])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3

> <INCHI_KEY>
LKQUDAOAMBKKQW-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.179

> <EXACT_MASS>
137.084063979

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.984752844730373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-N-phenylmethanamine oxide

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-2.4082000000000003

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.643630698532784

> <JCHEM_POLAR_SURFACE_AREA>
26.880000000000003

> <JCHEM_REFRACTIVITY>
51.4255

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylaniline N-oxide

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0001466

> <GENERIC_NAME>
Dimethylaniline-N-oxide

> <SYNONYMS>
dimethyl(phenyl)amine oxide; Dimethylaniline N-oxide; N,N-Dimethylaniline N-oxide; nn-dimethylaniline-n-oxide

$$$$