Molecule

ID:53746

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂
Molecular Mass
228.24658
Exact Mass
228.08987763
Charge
0
InChI
InChI=1S/C13H12N2O2/c1-2-17-13(16)11-8-14-12(15-9-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKey
ADXNMWBLJLAMNG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1)c1ccccc1
Isomeric Smiles
c1(C(=O)OCC)cnc(nc1)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8033144
LogD (pH = 7.4)
2.8033156
Log P
2.8033156
Molar Refractivity
74.9073
Polarizability
25.080366
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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