Molecule

ID:98373

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClF₃NO₂
Molecular Mass
315.6749696
Exact Mass
315.02739087
Charge
0
InChI
InChI=1S/C14H9ClF3NO2/c1-8(20)9-2-4-11(5-3-9)21-13-12(15)6-10(7-19-13)14(16,17)18/h2-7H,1H3
InChIKey
KMIJSBTYRYODBD-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1Oc1ccc(cc1)C(=O)C)C(F)(F)F
Isomeric Smiles
O(c1c(cc(cn1)C(F)(F)F)Cl)c1ccc(cc1)C(=O)C
Calculated Properties
JChem
Acid pKa
16.172369
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8898585
LogD (pH = 7.4)
3.8898587
Log P
3.8898587
Molar Refractivity
71.6367
Polarizability
26.626823
Polar Surface Area
39.19
Rotatable Bonds
4
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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