Molecule

ID:50871

General Information
Structure
Molecular Formula
C₁₅H₁₂F₃N₃O₄
Molecular Mass
355.2686896
Exact Mass
355.07799054
Charge
0
InChI
InChI=1S/C15H12F3N3O4/c16-15(17,18)12-4-8(7-1-2-10-11(3-7)25-6-24-10)19-13-5-9(14(22)23)20-21(12)13/h1-3,5,8,12,19H,4,6H2,(H,22,23)
InChIKey
XLRYNLAQFRRTLC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2n(n1)C(CC(N2)c1ccc2c(c1)OCO2)C(F)(F)F
Isomeric Smiles
n12c(cc(n1)C(=O)O)NC(CC2C(F)(F)F)c1cc2c(OCO2)cc1
Calculated Properties
JChem
Acid pKa
3.9161568
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.7241615
LogD (pH = 7.4)
-0.8894321
Log P
2.31738
Molar Refractivity
89.3591
Polarizability
28.854565
Polar Surface Area
85.61
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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