Molecule

ID:41780

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃N₃
Molecular Mass
201.1485496
Exact Mass
201.05138187
Charge
0
InChI
InChI=1S/C8H6F3N3/c9-8(10,11)4-1-2-5-6(3-4)13-14-7(5)12/h1-3H,(H3,12,13,14)
InChIKey
ZMPFPQFXUYYHSJ-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c2c1ccc(c2)C(F)(F)F
Isomeric Smiles
c1c(cc2c(c1)c(n[nH]2)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.0040865
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9384917
LogD (pH = 7.4)
1.9396727
Log P
1.9396877
Molar Refractivity
47.0607
Polarizability
16.881468
Polar Surface Area
54.7
Rotatable Bonds
1
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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