Molecule

ID:45083

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂F₆N₄O
Molecular Mass
354.2509992
Exact Mass
354.09153034
Charge
0
InChI
InChI=1S/C13H12F6N4O/c1-11(2,3)23-4-5(8(20)24)6-7(12(14,15)16)21-10(13(17,18)19)22-9(6)23/h4H,1-3H3,(H2,20,24)
InChIKey
ZKRDDVSPCWNRQC-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cn(c2c1c(nc(n2)C(F)(F)F)C(F)(F)F)C(C)(C)C
Isomeric Smiles
c12c(cn(c1nc(nc2C(F)(F)F)C(F)(F)F)C(C)(C)C)C(=O)N
Calculated Properties
JChem
Acid pKa
14.104968
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2864466
LogD (pH = 7.4)
3.2864466
Log P
3.2864466
Molar Refractivity
72.7784
Polarizability
25.99571
Polar Surface Area
73.8
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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