Mrv1652304272018442D          

 11 11  0  0  0  0            999 V2000
    0.1106   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1435    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4290    0.0000 C   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
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005671

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)(C)C1=CN=C(O)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O/c1-8(2,3)6-4-9-7(11)10-5-6/h4-5H,1-3H3,(H,9,10,11)

> <INCHI_KEY>
RBQAKESKRPTPTQ-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O

> <MOLECULAR_WEIGHT>
152.197

> <EXACT_MASS>
152.094963014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.36885663763019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-tert-butylpyrimidin-2-ol

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.9700124270000003

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.91916868604769

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2649824683980477

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
43.3151

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-tert-butylpyrimidin-2-ol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005671

> <GENERIC_NAME>
5-tert-Butylpyrimidin-2(1H)-one

$$$$