Mrv1652304272019152D          

 10 10  0  0  0  0            999 V2000
    0.9012    2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    1.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005966

> <DATABASE_NAME>
CDB

> <SMILES>
CNC1(CC=NC=C1)NC

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3/c1-8-7(9-2)3-5-10-6-4-7/h3,5-6,8-9H,4H2,1-2H3

> <INCHI_KEY>
QJNLUNBGDFUULX-UHFFFAOYSA-N

> <FORMULA>
C7H13N3

> <MOLECULAR_WEIGHT>
139.202

> <EXACT_MASS>
139.110947431

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.291939987750567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'4,N4-dimethyl-3,4-dihydropyridine-4,4-diamine

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.07526416833333294

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.279935460367648

> <JCHEM_POLAR_SURFACE_AREA>
36.42

> <JCHEM_REFRACTIVITY>
41.954499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'4,N4-dimethyl-3H-pyridine-4,4-diamine

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005966

> <GENERIC_NAME>
4,4-dimethylaminopyridine

$$$$