Molecule

ID:96109

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂ClF₃N₂O₂
Molecular Mass
344.7161896
Exact Mass
344.05393997
Charge
0
InChI
InChI=1S/C15H12ClF3N2O2/c1-23-10-4-2-9(3-5-10)7-21-14(22)11-8-20-13(16)6-12(11)15(17,18)19/h2-6,8H,7H2,1H3,(H,21,22)
InChIKey
NERWAGAVVHMGGF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNC(=O)c1cnc(cc1C(F)(F)F)Cl
Isomeric Smiles
n1cc(c(cc1Cl)C(F)(F)F)C(=O)NCc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
12.985155
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0987616
LogD (pH = 7.4)
3.0987608
Log P
3.098762
Molar Refractivity
80.7918
Polarizability
29.398336
Polar Surface Area
51.22
Rotatable Bonds
5
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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