Molecule

ID:13697

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₂
Molecular Mass
205.1339496
Exact Mass
205.0350631
Charge
0
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3H,12H2,(H,13,14)
InChIKey
NPPPORJZPNJXNQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)C(F)(F)F)N
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
4.6026354
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7311861
LogD (pH = 7.4)
-1.0448282
Log P
1.6797513
Molar Refractivity
43.9883
Polarizability
15.212415
Polar Surface Area
63.32
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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