Molecule

ID:32497

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂
Molecular Mass
228.24658
Exact Mass
228.08987763
Charge
0
InChI
InChI=1S/C13H12N2O2/c1-17-12-7-10(8-14-9-12)13(16)15-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)
InChIKey
JCZHMRPQYHZDCK-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1)C(=O)Nc1ccccc1
Isomeric Smiles
c1(cncc(c1)C(=O)Nc1ccccc1)OC
Calculated Properties
JChem
Acid pKa
12.610843
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6879977
LogD (pH = 7.4)
1.6897618
Log P
1.6897869
Molar Refractivity
65.8978
Polarizability
24.557219
Polar Surface Area
51.22
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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