Molecule

ID:54026

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O
Molecular Mass
295.37884
Exact Mass
295.16846231
Charge
0
InChI
InChI=1S/C18H21N3O/c1-10-7-11(2)17(12(3)8-10)21-14(5)13(4)16(9-19)18(21)20-15(6)22/h7-8H,1-6H3,(H,20,22)
InChIKey
SQNSSHZDFIHXLD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)c(n(c1NC(=O)C)c1c(C)cc(cc1C)C)C
Isomeric Smiles
n1(c(c(c(c1C)C)C#N)NC(=O)C)c1c(cc(cc1C)C)C
Calculated Properties
JChem
Acid pKa
13.435815
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5283
LogD (pH = 7.4)
3.5282996
Log P
3.5283
Molar Refractivity
100.9628
Polarizability
33.848404
Polar Surface Area
57.82
Rotatable Bonds
1
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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