Molecule

ID:132768

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₂
Molecular Mass
267.28262
Exact Mass
267.10077667
Charge
0
InChI
InChI=1S/C15H13N3O2/c16-8-12(9-17)6-11-3-4-14-13(7-11)2-1-5-18(14)10-15(19)20/h3-4,6-7H,1-2,5,10H2,(H,19,20)
InChIKey
LSKCTKMTYNICJW-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1ccc2c(c1)CCCN2CC(=O)O)C#N
Isomeric Smiles
c1cc2c(cc1C=C(C#N)C#N)CCCN2CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4652417
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.21711235
LogD (pH = 7.4)
-1.1426854
Log P
2.2430449
Molar Refractivity
75.5166
Polarizability
27.278301
Polar Surface Area
88.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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