Molecule

ID:71399

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇ClF₃N₃
Molecular Mass
297.6629896
Exact Mass
297.02805958
Charge
0
InChI
InChI=1S/C13H7ClF3N3/c14-8-5-7(13(15,16)17)6-18-11(8)12-19-9-3-1-2-4-10(9)20-12/h1-6H,(H,19,20)
InChIKey
VUOIENCKNVPLDS-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cnc1c1nc2c([nH]1)cccc2)C(F)(F)F
Isomeric Smiles
c1(nc2c([nH]1)cccc2)c1ncc(C(F)(F)F)cc1Cl
Calculated Properties
JChem
Acid pKa
10.198588
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9342022
LogD (pH = 7.4)
3.9337382
Log P
3.9343452
Molar Refractivity
78.3197
Polarizability
26.940683
Polar Surface Area
41.57
Rotatable Bonds
2
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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