Mrv1533004261506022D          

  7  7  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
CHEM006715

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCCC[NH2+]1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3/p+1

> <INCHI_KEY>
NNWUEBIEOFQMSS-UHFFFAOYSA-O

> <FORMULA>
C6H14N

> <MOLECULAR_WEIGHT>
100.184

> <EXACT_MASS>
100.112075875

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.780079033592088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpiperidin-1-ium

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
1.0740626846666665

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.4816014438751

> <JCHEM_POLAR_SURFACE_AREA>
16.61

> <JCHEM_REFRACTIVITY>
42.6691

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpiperidin-1-ium

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-METHYLPIPERIDINE

> <CAS>
109-05-7

$$$$