Molecule

ID:51661

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-7-4-10-11(8(2)15)6-14(9(3)16)12(10)13-5-7/h4-6H,1-3H3
InChIKey
ASIYQWHKYITYAO-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2c(c1)c(cn2C(=O)C)C(=O)C
Isomeric Smiles
c1(cnc2c(c1)c(cn2C(=O)C)C(=O)C)C
Calculated Properties
JChem
Acid pKa
15.323279
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.6126619
LogD (pH = 7.4)
0.61267525
Log P
0.6126754
Molar Refractivity
59.6545
Polarizability
23.21471
Polar Surface Area
51.96
Rotatable Bonds
1
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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