Molecule

ID:43583

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₃N₂O₂
Molecular Mass
194.1113096
Exact Mass
194.03031207
Charge
0
InChI
InChI=1S/C6H5F3N2O2/c1-13-3-2-10-5(6(7,8)9)11-4(3)12/h2H,1H3,(H,10,11,12)
InChIKey
WSVRCCWDOQCOKA-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(nc1O)C(F)(F)F
Isomeric Smiles
c1(cnc(nc1O)C(F)(F)F)OC
Calculated Properties
JChem
Acid pKa
12.047986
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.770272
LogD (pH = 7.4)
1.7702627
Log P
1.7702723
Molar Refractivity
37.1145
Polarizability
13.287325
Polar Surface Area
55.24
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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