Molecule

ID:60878

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃N₅
Molecular Mass
255.1992296
Exact Mass
255.07317994
Charge
0
InChI
InChI=1S/C10H8F3N5/c11-10(12,13)6-2-1-3-7(4-6)17-9-16-5-15-8(14)18-9/h1-5H,(H3,14,15,16,17,18)
InChIKey
LVURQKNAXNXJLD-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc(n1)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
n1c(ncnc1N)Nc1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
12.424392
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.6582036
LogD (pH = 7.4)
2.7015657
Log P
2.7021523
Molar Refractivity
61.5739
Polarizability
20.78706
Polar Surface Area
76.72
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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