Molecule

ID:39815

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-18-8-4-2-7(3-5-8)9-6-10(11(15)16)14-12(17)13-9/h2-6,9H,1H3,(H,15,16)(H2,13,14,17)
InChIKey
ADWNJWMAZQJMIE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1NC(=O)NC(=C1)C(=O)O
Isomeric Smiles
C1(=CC(NC(=O)N1)c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6184096
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.5404998
LogD (pH = 7.4)
-2.9994316
Log P
0.33709568
Molar Refractivity
63.8664
Polarizability
24.011734
Polar Surface Area
87.66
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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