Molecule

ID:54305

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-2-16-11(15)8-10-13-12(17-14-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
BFOOPCCRWDHSOG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1noc(n1)c1ccccc1
Isomeric Smiles
c1cccc(c1)c1nc(no1)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
18.61338
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6251056
LogD (pH = 7.4)
2.6251056
Log P
2.6251056
Molar Refractivity
72.2619
Polarizability
23.861633
Polar Surface Area
65.22
Rotatable Bonds
5
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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