Molecule

ID:96074

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇ClF₆N₂O
Molecular Mass
356.6508992
Exact Mass
356.01510985
Charge
0
InChI
InChI=1S/C13H7ClF6N2O/c14-5-9-4-10(23)22-11(21-9)6-1-7(12(15,16)17)3-8(2-6)13(18,19)20/h1-4H,5H2,(H,21,22,23)
InChIKey
NZLXIVQWRKGQFX-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(O)nc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
n1c(cc(nc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCl)O
Calculated Properties
JChem
Acid pKa
12.487587
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.279541
LogD (pH = 7.4)
5.2795396
Log P
5.279543
Molar Refractivity
81.7199
Polarizability
25.80898
Polar Surface Area
46.01
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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