Mrv0541 02231219102D          

 13 14  0  0  0  0            999 V2000
   10.9738  -12.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337  -15.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8606  -12.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337  -14.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1156  -12.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4481  -15.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0356  -12.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1626  -14.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4481  -14.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4481  -13.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1626  -15.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7807  -12.8855    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.2286  -13.4986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  2  12   1  13  -1
M  END
> <DATABASE_ID>
BMDB0001497

> <DATABASE_NAME>
bmdb

> <SMILES>
C[N+]1([O-])CCCC1C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3

> <INCHI_KEY>
RWFBQHICRCUQJJ-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O

> <MOLECULAR_WEIGHT>
178.231

> <EXACT_MASS>
178.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.186930747586146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-2-(pyridin-3-yl)pyrrolidin-1-ium-1-olate

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
0.038159509333333175

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.744453468537048

> <JCHEM_POLAR_SURFACE_AREA>
39.77

> <JCHEM_REFRACTIVITY>
51.6999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicotine 1-N-oxide

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0001497

> <GENERIC_NAME>
Nicotine-1'-N-oxide

> <SYNONYMS>
(1's,2's)-Nicotine-N'-oxide; (2S)-N-oxide 3-(1-methyl-2-pyrrolidinyl)-Pyridine; 1'-oxide Nicotine; 1-methyl-2-(3-pyridyl)-2,3,4,5-tetrahydropyrrol-1-olate; 1-methyl-2-(3-pyridyl)pyrrolidine 1-oxide; 3-(1-Methyl-1-oxido-2-pyrrolidinyl)pyridine; 3-(1-methyl-1-oxidopyrrolidin-2-yl)pyridine; N-oxide 3-(1-Methyl-2-pyrrolidinyl)pyridine; N-oxide-(1-Methyl-2-pyrrolidinyl)pyridine; Nicotine 1'-oxide; Nicotine 1-N-oxide; Nicotine n'-oxide; nicotine N(1')-oxide; nicotine-1'-N-oxide; Nicotine-1'-oxide

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