Molecule

ID:31827

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₄O₂
Molecular Mass
246.1461096
Exact Mass
246.03646008
Charge
0
InChI
InChI=1S/C8H5F3N4O2/c1-3-4(5(16)17)2-12-7-13-6(8(9,10)11)14-15(3)7/h2H,1H3,(H,16,17)
InChIKey
XMZDVMZVCFFJNA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2n(c1C)nc(n2)C(F)(F)F
Isomeric Smiles
c1(nc2n(n1)c(c(cn2)C(=O)O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4747462
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.32231405
LogD (pH = 7.4)
-1.7303553
Log P
1.6953707
Molar Refractivity
61.6454
Polarizability
17.313774
Polar Surface Area
80.38
Rotatable Bonds
2
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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