Molecule

ID:28107

General Information
Structure
Molecular Formula
C₈H₆F₃NO₂
Molecular Mass
205.1339496
Exact Mass
205.0350631
Charge
0
InChI
InChI=1S/C8H6F3NO2/c1-4(13)6-5(14)2-3-12-7(6)8(9,10)11/h2-3H,1H3,(H,12,14)
InChIKey
URVYIANWVKDPOL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c(O)ccnc1C(F)(F)F
Isomeric Smiles
c1(c(C(F)(F)F)nccc1O)C(=O)C
Calculated Properties
JChem
Acid pKa
11.1119585
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9233524
LogD (pH = 7.4)
1.923272
Log P
1.9233544
Molar Refractivity
41.8865
Polarizability
15.198916
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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