Molecule

ID:41350

General Information
Structure
Molecular Formula
C₁₇H₁₁N₃O₂
Molecular Mass
289.28814
Exact Mass
289.08512661
Charge
0
InChI
InChI=1S/C17H11N3O2/c18-11-13-10-14(17(22)20-9-5-4-8-15(13)20)19-16(21)12-6-2-1-3-7-12/h1-10H,(H,19,21)
InChIKey
LVLHJOFADPSZQM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(NC(=O)c2ccccc2)c(=O)n2c1cccc2
Isomeric Smiles
n12c(=O)c(cc(c1cccc2)C#N)NC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.221267
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3329189
LogD (pH = 7.4)
1.3329183
Log P
1.3329189
Molar Refractivity
85.9279
Polarizability
30.206646
Polar Surface Area
73.2
Rotatable Bonds
2
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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