Molecule

ID:55718

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClF₃N₂O
Molecular Mass
252.6208296
Exact Mass
252.02772523
Charge
0
InChI
InChI=1S/C9H7F3N2O.ClH/c10-9(11,12)5-3-1-2-4-6(13)8(15)14-7(4)5;/h1-3,6H,13H2,(H,14,15);1H
InChIKey
BJHSPBFECBLMLI-UHFFFAOYSA-N
Canonic Smiles
NC1C(=O)Nc2c1cccc2C(F)(F)F.Cl
Isomeric Smiles
c12NC(=O)C(c2cccc1C(F)(F)F)N.Cl
Calculated Properties
JChem
Acid pKa
11.7544365
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.76245725
LogD (pH = 7.4)
0.8184021
Log P
1.1278584
Molar Refractivity
48.5543
Polarizability
17.256145
Polar Surface Area
55.12
Rotatable Bonds
1
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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