Molecule

ID:98238

General Information
Structure
MolImage
Molecular Formula
C₇H₇F₃N₂O
Molecular Mass
192.1384896
Exact Mass
192.05104751
Charge
0
InChI
InChI=1S/C7H7F3N2O/c8-7(9,10)13-4-1-2-5(11)6(12)3-4/h1-3H,11-12H2
InChIKey
PIOKGAUSPFWRMD-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1N)OC(F)(F)F
Isomeric Smiles
Nc1c(cc(cc1)OC(F)(F)F)N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7331538
LogD (pH = 7.4)
1.7463348
Log P
1.7465055
Molar Refractivity
38.5291
Polarizability
14.638659
Polar Surface Area
61.27
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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