Molecule

ID:97516

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClF₃N₂O
Molecular Mass
276.6422296
Exact Mass
276.02772523
Charge
0
InChI
InChI=1S/C11H8ClF3N2O/c1-18-7-4-2-6(3-5-7)9-8(12)10(17-16-9)11(13,14)15/h2-5H,1H3,(H,16,17)
InChIKey
KZZYYUCBMOCWEH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]nc(c1Cl)C(F)(F)F
Isomeric Smiles
[nH]1nc(c(c1c1ccc(cc1)OC)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.161398
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5547283
LogD (pH = 7.4)
3.554721
Log P
3.5547285
Molar Refractivity
61.6288
Polarizability
23.657658
Polar Surface Area
37.91
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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