Molecule

ID:16854

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c13-12(16)5-6-14-7-9(8-15)10-3-1-2-4-11(10)14/h1-4,7-8H,5-6H2,(H2,13,16)
InChIKey
SMKIKNUIBQBQNE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)CCC(=O)N
Isomeric Smiles
c12c(c(cn1CCC(=O)N)C=O)cccc2
Calculated Properties
JChem
Acid pKa
16.2837
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9162396
LogD (pH = 7.4)
0.9162397
Log P
0.9162397
Molar Refractivity
61.2314
Polarizability
24.164404
Polar Surface Area
65.09
Rotatable Bonds
4
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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