Mrv0541 10041215482D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00330

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

> <INCHI_KEY>
DTQVDTLACAAQTR-UHFFFAOYSA-N

> <FORMULA>
C2HF3O2

> <MOLECULAR_WEIGHT>
114.0233

> <EXACT_MASS>
113.992863891

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999991080485412

> <JCHEM_AVERAGE_POLARIZABILITY>
5.615106749333141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trifluoroacetic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.9089829239999999

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9503416074782004

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
13.6539

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00330

> <NAME>
trifluoroacetic acid

> <UNII>
E5R8Z4G708

$$$$