Mrv1652304272019162D
10 10 0 0 0 0 999 V2000
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4290 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
0.8250 1.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 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 2 0 0 0 0
5 10 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005973
> <DATABASE_NAME>
CDB
> <SMILES>
CNN1CC=C(NC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3/c1-8-7-3-5-10(9-2)6-4-7/h3-5,8-9H,6H2,1-2H3
> <INCHI_KEY>
BWZHKRSSCFRVIE-UHFFFAOYSA-N
> <FORMULA>
C7H13N3
> <MOLECULAR_WEIGHT>
139.202
> <EXACT_MASS>
139.110947431
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
15.839742662122356
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N1,N4-dimethyl-1,2-dihydropyridine-1,4-diamine
> <ALOGPS_LOGP>
-0.41
> <JCHEM_LOGP>
-0.8634605659999999
> <ALOGPS_LOGS>
-0.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
7.269995114397991
> <JCHEM_POLAR_SURFACE_AREA>
27.299999999999997
> <JCHEM_REFRACTIVITY>
55.027100000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.61e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N1,N4-dimethyl-2H-pyridine-1,4-diamine
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005973
> <GENERIC_NAME>
1,4-Dimethylaminopyridine
$$$$