Molecule

ID:116629

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆F₃N₅O₂
Molecular Mass
297.1928496
Exact Mass
297.04735912
Charge
0
InChI
InChI=1S/C11H6F3N5O2/c12-11(13,14)21-7-3-1-6(2-4-7)19-9-8(17-18-19)10(20)16-5-15-9/h1-5H,(H,15,16,20)
InChIKey
CPXYNQRIZZPMNI-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1nnn2c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c12c(nnn1c1ccc(OC(F)(F)F)cc1)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
8.540526
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.335587
LogD (pH = 7.4)
2.3091674
Log P
2.3359373
Molar Refractivity
61.5697
Polarizability
23.315481
Polar Surface Area
81.4
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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