Molecule

ID:40447

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClF₃N₂O
Molecular Mass
276.6422296
Exact Mass
276.02772523
Charge
0
InChI
InChI=1S/C11H8ClF3N2O/c12-9-4-7(11(13,14)15)5-16-10(9)17-3-1-2-8(17)6-18/h1-5,18H,6H2
InChIKey
YTVMBIGZHCGDQS-UHFFFAOYSA-N
Canonic Smiles
OCc1cccn1c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1(c2ncc(cc2Cl)C(F)(F)F)c(ccc1)CO
Calculated Properties
JChem
Acid pKa
14.683159
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2781594
LogD (pH = 7.4)
2.2781994
Log P
2.2782
Molar Refractivity
71.4389
Polarizability
22.389254
Polar Surface Area
38.05
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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