Molecule

ID:12506

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-6(15)13-10-8-5-7(18-2)3-4-9(8)14-11(10)12(16)17/h3-5,14H,1-2H3,(H,13,15)(H,16,17)
InChIKey
CUXRQFIRNCGAIV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(NC(=O)C)c([nH]2)C(=O)O
Isomeric Smiles
c1(c(c2c([nH]1)ccc(c2)OC)NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.833921
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.28980967
LogD (pH = 7.4)
-1.8668396
Log P
1.3796309
Molar Refractivity
65.6044
Polarizability
25.28671
Polar Surface Area
91.42
Rotatable Bonds
3
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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