Molecule

ID:95040

General Information
Structure
Molecular Formula
C₁₄H₇ClF₃NO
Molecular Mass
297.6596896
Exact Mass
297.01682619
Charge
0
InChI
InChI=1S/C14H7ClF3NO/c15-10-3-1-8(2-4-10)9-5-12(14(16,17)18)11(7-19)13(20)6-9/h1-6,20H
InChIKey
JTJAFFNQUGGOQN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)cc(cc1C(F)(F)F)c1ccc(cc1)Cl
Isomeric Smiles
Clc1ccc(cc1)c1cc(c(c(c1)C(F)(F)F)C#N)O
Calculated Properties
JChem
Acid pKa
7.5759106
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.651293
LogD (pH = 7.4)
4.4352593
Log P
4.6548953
Molar Refractivity
69.6752
Polarizability
26.616543
Polar Surface Area
44.02
Rotatable Bonds
2
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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