Mrv1652306031609282D          

 13 14  0  0  0  0            999 V2000
    4.2868   -2.4750    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
CHEM045588

> <DATABASE_NAME>
chemdb

> <SMILES>
C[NH2+]CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N/c1-13-9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8,13H,9H2,1H3/p+1

> <INCHI_KEY>
MQRIUFVBEVFILS-UHFFFAOYSA-O

> <FORMULA>
C12H14N

> <MOLECULAR_WEIGHT>
172.25

> <EXACT_MASS>
172.112075875

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.355969844747168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(naphthalen-1-yl)methyl]azanium

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
2.521071402333333

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.679143136498583

> <JCHEM_POLAR_SURFACE_AREA>
16.61

> <JCHEM_REFRACTIVITY>
67.17110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl(naphthalen-1-ylmethyl)azanium

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-methyl-1-naphthalen-1-ylmethanamine hydrochloride

> <CAS>
65473-13-4

$$$$