Molecule

ID:100720

General Information
Structure
Molecular Formula
C₈H₆ClF₄N
Molecular Mass
227.5865528
Exact Mass
227.01248976
Charge
0
InChI
InChI=1S/C8H6ClF4N/c1-3-5(9)2-4(8(11,12)13)7(14)6(3)10/h2H,14H2,1H3
InChIKey
WCNOEXOBLDSCNL-UHFFFAOYSA-N
Canonic Smiles
Cc1c(Cl)cc(c(c1F)N)C(F)(F)F
Isomeric Smiles
Nc1c(c(c(cc1C(F)(F)F)Cl)C)F
Calculated Properties
JChem
Acid pKa
15.584629
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2823336
LogD (pH = 7.4)
3.2823362
Log P
3.2823362
Molar Refractivity
46.7945
Polarizability
16.290447
Polar Surface Area
26.02
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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