6-Dimethylaminopurine.mol
  Mrv1652305271900002D          

 12 13  0  0  0  0            999 V2000
    0.8643    0.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -1.2862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022062

> <DATABASE_NAME>
foodb

> <SMILES>
CN(C)C1=NC=NC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)

> <INCHI_KEY>
BVIAOQMSVZHOJM-UHFFFAOYSA-N

> <FORMULA>
C7H9N5

> <MOLECULAR_WEIGHT>
163.1799

> <EXACT_MASS>
163.085795313

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.31681816805774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-7H-purin-6-amine

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.3634995819999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.185405008874447

> <JCHEM_PKA_STRONGEST_BASIC>
3.352502039178554

> <JCHEM_POLAR_SURFACE_AREA>
57.7

> <JCHEM_REFRACTIVITY>
47.9477

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(dimethylamino)-purine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022062

> <GENERIC_NAME>
6-Dimethylaminopurine

$$$$