Molecule

ID:42344

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClF₃N₄O
Molecular Mass
368.7408896
Exact Mass
368.06517336
Charge
0
InChI
InChI=1S/C16H12ClF3N4O/c17-12-6-10(16(18,19)20)7-22-15(12)24-8-9(5-14(25)23-21)11-3-1-2-4-13(11)24/h1-4,6-8H,5,21H2,(H,23,25)
InChIKey
HUZAFIBIRYKODU-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1cn(c2c1cccc2)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
n1(c2ncc(cc2Cl)C(F)(F)F)cc(c2c1cccc2)CC(=O)NN
Calculated Properties
JChem
Acid pKa
11.731034
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1953595
LogD (pH = 7.4)
3.1971574
Log P
3.1972
Molar Refractivity
98.6871
Polarizability
33.52158
Polar Surface Area
72.94
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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