Molecule

ID:50910

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₂O₂
Molecular Mass
206.1220096
Exact Mass
206.03031207
Charge
0
InChI
InChI=1S/C7H5F3N2O2/c1-3-11-2-4(6(13)14)5(12-3)7(8,9)10/h2H,1H3,(H,13,14)
InChIKey
BECLGVAKEOAIAW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(C(F)(F)F)nc(nc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7216983
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.38741887
LogD (pH = 7.4)
-1.9396186
Log P
1.3922626
Molar Refractivity
40.2046
Polarizability
14.257763
Polar Surface Area
63.08
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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