583
  Mrv0541 02231219052D          

 14 15  0  0  1  0            999 V2000
    2.2047    2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.7540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.7935    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
BMDB0001365

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C(CCC1=O)C1=C[N+](C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N2O/c1-12-7-3-4-9(8-12)10-5-6-11(14)13(10)2/h3-4,7-8,10H,5-6H2,1-2H3/q+1

> <INCHI_KEY>
VHRXFWHPQMABEK-UHFFFAOYSA-N

> <FORMULA>
C11H15N2O

> <MOLECULAR_WEIGHT>
191.2496

> <EXACT_MASS>
191.118438112

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.064995579852987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-(1-methyl-5-oxopyrrolidin-2-yl)pyridin-1-ium

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-3.732733832138412

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1502385891951743

> <JCHEM_POLAR_SURFACE_AREA>
24.19

> <JCHEM_REFRACTIVITY>
55.435900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cotinine methonium ion

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0001365

> <GENERIC_NAME>
Cotinine methonium ion

> <SYNONYMS>
Cotinine methonium ion; N-methylcotininium ion

$$$$