Molecule

ID:100293

General Information
Structure
Molecular Formula
C₁₀H₈F₃N₅O₂
Molecular Mass
287.1980296
Exact Mass
287.06300918
Charge
0
InChI
InChI=1S/C10H8F3N5O2/c11-10(12,13)20-6-3-1-5(2-4-6)18-16-7(9(15)19)8(14)17-18/h1-4H,(H2,14,17)(H2,15,19)
InChIKey
CBFRBYOEMFXFEG-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nn(nc1N)c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
n1(c2ccc(cc2)OC(F)(F)F)nc(C(=O)N)c(n1)N
Calculated Properties
JChem
Acid pKa
10.507506
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.5010953
LogD (pH = 7.4)
2.5007856
Log P
2.5011
Molar Refractivity
70.4582
Polarizability
22.605461
Polar Surface Area
109.05
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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