Molecule

ID:71587

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃F₃N₄O
Molecular Mass
334.2958296
Exact Mass
334.10414572
Charge
0
InChI
InChI=1S/C16H13F3N4O/c1-22(2)11-4-6-12(7-5-11)23-15(24)20-13-8-3-10(16(17,18)19)9-14(13)21-23/h3-9H,1-2H3
InChIKey
JFZKDEZWGWSLCS-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)n1nc2cc(ccc2nc1=O)C(F)(F)F)C
Isomeric Smiles
n1n(c(=O)nc2c1cc(C(F)(F)F)cc2)c1ccc(N(C)C)cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1247134
LogD (pH = 7.4)
3.1306705
Log P
3.130747
Molar Refractivity
86.0532
Polarizability
29.884499
Polar Surface Area
48.27
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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