Molecule

ID:12240

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂
Molecular Mass
228.24658
Exact Mass
228.08987763
Charge
0
InChI
InChI=1S/C13H12N2O2/c1-17-12-4-2-10(3-5-12)13(16)8-11-6-7-14-9-15-11/h2-7,9H,8H2,1H3
InChIKey
ZRSLFIYDCIZOJX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)Cc1ccncn1
Isomeric Smiles
C(=O)(Cc1ncncc1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
11.98394
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6698761
LogD (pH = 7.4)
1.6698902
Log P
1.6699018
Molar Refractivity
63.9382
Polarizability
24.381987
Polar Surface Area
52.08
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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