Molecule

ID:36992

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅N₃O₂
Molecular Mass
305.3306
Exact Mass
305.11642674
Charge
0
InChI
InChI=1S/C18H15N3O2/c22-13-15-11-21(20-18(15)14-7-3-1-4-8-14)12-17(23)19-16-9-5-2-6-10-16/h1-11,13H,12H2,(H,19,23)
InChIKey
SUFPSLKDFHCUKP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(nc1c1ccccc1)CC(=O)Nc1ccccc1
Isomeric Smiles
n1(cc(c(n1)c1ccccc1)C=O)CC(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
13.274136
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.058947
LogD (pH = 7.4)
3.0589683
Log P
3.058969
Molar Refractivity
100.6715
Polarizability
34.47144
Polar Surface Area
63.99
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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