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>
FDB022640
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB022640
> <GENERIC_NAME>
Dimethylaniline-N-oxide
$$$$