Molecule

ID:96647

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClF₃N₂O
Molecular Mass
288.6529296
Exact Mass
288.02772523
Charge
0
InChI
InChI=1S/C12H8ClF3N2O/c13-6-9-5-10(19)18-11(17-9)7-1-3-8(4-2-7)12(14,15)16/h1-5H,6H2,(H,17,18,19)
InChIKey
LUNMOTXAFVUXHR-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(O)nc(n1)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1c(nc(cc1O)CCl)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.49428
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.401217
LogD (pH = 7.4)
4.4012156
Log P
4.401219
Molar Refractivity
75.7462
Polarizability
24.275309
Polar Surface Area
46.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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