Molecule

ID:87340

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-2-17-12(16)6-11(15)8-3-4-9-7-13-14-10(9)5-8/h3-5,7H,2,6H2,1H3,(H,13,14)
InChIKey
JDCGFEICWZXCKQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC(=O)c1ccc2c(c1)[nH]nc2
Isomeric Smiles
[nH]1ncc2ccc(cc12)C(=O)CC(=O)OCC
Calculated Properties
JChem
Acid pKa
6.4847493
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4394336
LogD (pH = 7.4)
0.5194946
Log P
1.2488856
Molar Refractivity
62.3377
Polarizability
24.666964
Polar Surface Area
72.05
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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