Molecule
ID:50873
General Information
Molecular Formula
C₁₅H₁₂F₃N₃O₄
Molecular Mass
355.2686896
Exact Mass
355.07799054
Charge
0
InChI
InChI=1S/C15H12F3N3O4/c16-15(17,18)12-4-9(7-1-2-10-11(3-7)25-6-24-10)20-13-8(14(22)23)5-19-21(12)13/h1-3,5,9,12,20H,4,6H2,(H,22,23)
InChIKey
BLNNAPTWPAAZLE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1ccc2c(c1)OCO2
Isomeric Smiles
c12n(C(C(F)(F)F)CC(N2)c2cc3c(OCO3)cc2)ncc1C(=O)O
Calculated Properties
JChem
Acid pKa
4.047333
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.0877174
LogD (pH = 7.4)
-0.56750953
Log P
2.5815296
Molar Refractivity
89.7311
Polarizability
28.850409
Polar Surface Area
85.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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