Molecule

ID:40112

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄F₃N₃O₃
Molecular Mass
365.3065696
Exact Mass
365.09872598
Charge
0
InChI
InChI=1S/C17H14F3N3O3/c1-3-26-16(25)12-8-21-14-13(9(2)22-23(14)15(12)24)10-5-4-6-11(7-10)17(18,19)20/h4-8,24H,3H2,1-2H3
InChIKey
VDDWSYXJBUGMHE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2n(c1O)nc(c2c1cccc(c1)C(F)(F)F)C
Isomeric Smiles
n12c(c(c(n2)C)c2cc(ccc2)C(F)(F)F)ncc(c1O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.358363
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.10475
LogD (pH = 7.4)
4.0610514
Log P
4.1054273
Molar Refractivity
97.4831
Polarizability
33.088615
Polar Surface Area
76.72
Rotatable Bonds
5
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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