Molecule

ID:5450

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₀N₄O₂
Molecular Mass
384.4305
Exact Mass
384.1586259
Charge
0
InChI
InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)
InChIKey
KGHMYJFHUHFOGL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)N/C(=N\CC(=O)O)/NC(c1ccccc1)c1ccccc1
Isomeric Smiles
c1ccccc1C(N/C(=N/CC(=O)O)/Nc1ccc(C#N)cc1)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.64
LogD (pH = 5.5)
2.65
Log P
2.65
Rotatable Bonds
6
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
2.97
Polar Surface Area
97.51
Polarizability
40.65
Molar Refractivity
112.15
LOG S
-5.14
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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