Molecule

ID:9575

General Information
Structure
Molecular Formula
C₁₄H₁₁F₃N₄O
Molecular Mass
308.2585496
Exact Mass
308.08849565
Charge
0
InChI
InChI=1S/C14H11F3N4O/c15-14(16,17)9-3-1-2-8(6-9)11-4-5-19-13-10(12(18)22)7-20-21(11)13/h1-4,6-7,19H,5H2,(H2,18,22)
InChIKey
KZFGNDBDCDFDSL-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cnn2c1NCC=C2c1cccc(c1)C(F)(F)F
Isomeric Smiles
C1C=C(n2c(N1)c(cn2)C(=O)N)c1cccc(c1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.209065
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9106419
LogD (pH = 7.4)
1.9107825
Log P
1.9107836
Molar Refractivity
88.0228
Polarizability
26.52132
Polar Surface Area
72.94
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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