Molecule

ID:9665

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClF₃N₄O
Molecular Mass
304.6556296
Exact Mass
304.03387324
Charge
0
InChI
InChI=1S/C11H8ClF3N4O/c12-6-1-3-7(4-2-6)19-9(11(13,14)15)8(5-17-19)10(20)18-16/h1-5H,16H2,(H,18,20)
InChIKey
XAUUHCLUKWEZCQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cnn(c1C(F)(F)F)c1ccc(cc1)Cl
Isomeric Smiles
c1(c(n(nc1)c1ccc(cc1)Cl)C(F)(F)F)C(=O)NN
Calculated Properties
JChem
Acid pKa
11.972719
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0145586
LogD (pH = 7.4)
2.0151057
Log P
2.0151231
Molar Refractivity
68.6382
Polarizability
24.838083
Polar Surface Area
72.94
Rotatable Bonds
3
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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