Molecule

ID:99639

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂O₂
Molecular Mass
220.1485896
Exact Mass
220.04596213
Charge
0
InChI
InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-4-2-1-3-5(6)7(14)13-12/h1-4H,12H2,(H,13,14)
InChIKey
CVSKRXMBFVFYJW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccccc1OC(F)(F)F
Isomeric Smiles
O(c1c(cccc1)C(=O)NN)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.326654
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9577885
LogD (pH = 7.4)
1.9585123
Log P
1.958522
Molar Refractivity
42.6908
Polarizability
16.688953
Polar Surface Area
64.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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