Molecule

ID:99056

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClF₃NO₂
Molecular Mass
255.6214696
Exact Mass
255.02739087
Charge
0
InChI
InChI=1S/C9H8F3NO2.ClH/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15;/h1-4,7H,13H2,(H,14,15);1H
InChIKey
WWGPVJOFAIHQRH-UHFFFAOYSA-N
Canonic Smiles
NC(C(c1ccc(cc1)F)(F)F)C(=O)O.Cl
Isomeric Smiles
O=C(C(C(c1ccc(cc1)F)(F)F)N)O.Cl
Calculated Properties
JChem
Acid pKa
1.5226532
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6199734
LogD (pH = 7.4)
-1.1528214
Log P
-0.6059197
Molar Refractivity
45.2457
Polarizability
17.313288
Polar Surface Area
63.32
Rotatable Bonds
3
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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