Mrv1572004191603132D          

 10 10  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    0.7145    1.2375    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
    1.4289    2.4750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  CHG  2   9   1  10   1
M  END
> <DATABASE_ID>
CHEM011311

> <DATABASE_NAME>
chemdb

> <SMILES>
[NH3+]CC1CCCC(C[NH3+])C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H18N2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6,9-10H2/p+2

> <INCHI_KEY>
QLBRROYTTDFLDX-UHFFFAOYSA-P

> <FORMULA>
C8H20N2

> <MOLECULAR_WEIGHT>
144.261

> <EXACT_MASS>
144.161551492

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
18.41091695054596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(azaniumylmethyl)cyclohexyl]methanaminium

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
0.3102368159999999

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.520925055627792

> <JCHEM_POLAR_SURFACE_AREA>
55.28

> <JCHEM_REFRACTIVITY>
66.3072

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(ammoniomethyl)cyclohexyl]methanaminium

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Cyclohexanedimethanamine

> <CAS>
2579-20-6

$$$$