Molecule

ID:95888

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃N₃O₂
Molecular Mass
259.1846296
Exact Mass
259.05686117
Charge
0
InChI
InChI=1S/C10H8F3N3O2/c1-6(17)7(8(18)10(11,12)13)5-16-9-14-3-2-4-15-9/h2-5H,1H3,(H,14,15,16)
InChIKey
NVQGPWRCFQGUPK-UHFFFAOYSA-N
Canonic Smiles
CC(=O)/C(=C\Nc1ncccn1)/C(=O)C(F)(F)F
Isomeric Smiles
N(c1ncccn1)/C=C(/C(=O)C(F)(F)F)\C(=O)C
Calculated Properties
JChem
Acid pKa
9.629398
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5106652
LogD (pH = 7.4)
1.5085061
Log P
1.5109352
Molar Refractivity
58.0566
Polarizability
20.215355
Polar Surface Area
71.95
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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