Molecule

ID:40122

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅F₃N₄O₂
Molecular Mass
364.3218096
Exact Mass
364.1147104
Charge
0
InChI
InChI=1S/C17H15F3N4O2/c1-3-26-16(25)12-8-22-15-13(9(2)23-24(15)14(12)21)10-5-4-6-11(7-10)17(18,19)20/h4-8H,3,21H2,1-2H3
InChIKey
RVQVZEKEGZIUPY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2n(c1N)nc(c2c1cccc(c1)C(F)(F)F)C
Isomeric Smiles
n12c(c(c(n2)C)c2cc(ccc2)C(F)(F)F)ncc(c1N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5798812
LogD (pH = 7.4)
3.5800643
Log P
3.5800667
Molar Refractivity
100.2026
Polarizability
33.57707
Polar Surface Area
82.51
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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