Mrv1572004191604182D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015045

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC(O)=NC(=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-2(11)1-3(12)10-4/h1H,(H2,9,10,11,12)

> <INCHI_KEY>
AMGBKPNVGVAFEN-UHFFFAOYSA-N

> <FORMULA>
C5H3F3N2O2

> <MOLECULAR_WEIGHT>
180.086

> <EXACT_MASS>
180.014661834

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.010306751468722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(trifluoromethyl)pyrimidine-4,6-diol

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.3132808876666666

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.659530199576988

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.177481023748456

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5883458792053182

> <JCHEM_POLAR_SURFACE_AREA>
66.24000000000001

> <JCHEM_REFRACTIVITY>
32.945699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(trifluoromethyl)pyrimidine-4,6-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chromic phosphate

> <CAS>
7789-04-0

$$$$