Molecule

ID:72074

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClF₄NO
Molecular Mass
255.5966528
Exact Mass
255.00740438
Charge
0
InChI
InChI=1S/C9H6ClF4NO/c1-3(10)9(16)15-8-6(13)4(11)2-5(12)7(8)14/h2-3H,1H3,(H,15,16)
InChIKey
GKUFBIZNHKGYMI-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1c(F)c(F)cc(c1F)F)Cl
Isomeric Smiles
c1(NC(=O)C(Cl)C)c(c(cc(c1F)F)F)F
Calculated Properties
JChem
Acid pKa
10.002775
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.887859
LogD (pH = 7.4)
2.8868434
Log P
2.887872
Molar Refractivity
51.0337
Polarizability
18.222775
Polar Surface Area
29.1
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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