Molecule

ID:31939

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₂
Molecular Mass
205.1339496
Exact Mass
205.0350631
Charge
0
InChI
InChI=1S/C8H6F3NO2/c1-4-5(7(13)14)2-3-6(12-4)8(9,10)11/h2-3H,1H3,(H,13,14)
InChIKey
ODWJFUQRQUCRJZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1C)C(F)(F)F
Isomeric Smiles
c1(c(nc(C(F)(F)F)cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5433261
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.14446971
LogD (pH = 7.4)
-1.5546517
Log P
1.8082253
Molar Refractivity
41.3505
Polarizability
14.988991
Polar Surface Area
50.19
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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