2-Hydroxyadenine.mol
  Mrv0541 02231218302D          

 11 12  0  0  0  0            999 V2000
   -0.6638    0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    0.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -0.7909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    1.6841    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  6  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022019

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC(O)=NC2=C1NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)

> <INCHI_KEY>
DRAVOWXCEBXPTN-UHFFFAOYSA-N

> <FORMULA>
C5H5N5O

> <MOLECULAR_WEIGHT>
151.1261

> <EXACT_MASS>
151.049409807

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.361417514029057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-7H-purin-2-ol

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.1982495303333333

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.811865928730988

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.775155616350027

> <JCHEM_PKA_STRONGEST_BASIC>
2.017194790434338

> <JCHEM_POLAR_SURFACE_AREA>
100.71

> <JCHEM_REFRACTIVITY>
40.14639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-aminopurine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022019

> <GENERIC_NAME>
2-Hydroxyadenine

$$$$