Hypoxanthine.mol
  Mrv0541 02231218212D          

 10 11  0  0  0  0            999 V2000
    0.8643    0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.0000    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
  8 10  1  0  0  0  0
  1 10  1  0  0  0  0
  4 10  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000059

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1=NC=NC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

> <INCHI_KEY>
FDGQSTZJBFJUBT-UHFFFAOYSA-N

> <FORMULA>
C5H4N4O

> <MOLECULAR_WEIGHT>
136.1115

> <EXACT_MASS>
136.03851077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.817749402233227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7H-purin-6-ol

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.048109598333333205

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.946029351382613

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.715984501399717

> <JCHEM_PKA_STRONGEST_BASIC>
2.6603865379310188

> <JCHEM_POLAR_SURFACE_AREA>
74.69

> <JCHEM_REFRACTIVITY>
35.49999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxypurine

> <JCHEM_VEBER_RULE>
0

$$$$
