Molecule

ID:58386

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O
Molecular Mass
212.24718
Exact Mass
212.09496301
Charge
0
InChI
InChI=1S/C13H12N2O/c14-9-10-4-1-2-7-13(10)15-11-5-3-6-12(16)8-11/h1-2,4,7-8,15H,3,5-6H2
InChIKey
HCMIHVZZMOSHIE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1NC1=CC(=O)CCC1
Isomeric Smiles
C1CCC(=CC1=O)Nc1c(cccc1)C#N
Calculated Properties
JChem
Acid pKa
15.497145
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9496615
LogD (pH = 7.4)
1.9496615
Log P
1.9496615
Molar Refractivity
65.0991
Polarizability
23.446934
Polar Surface Area
52.89
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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