Molecule

ID:77543

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c1-2-18-13(17)10-8-11(14-15-12(10)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16)
InChIKey
GNOBFXNVLBLIAZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(n[nH]c1=O)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)cc(C(=O)OCC)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
9.70662
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.683137
LogD (pH = 7.4)
1.681267
Log P
1.683161
Molar Refractivity
66.2954
Polarizability
24.95613
Polar Surface Area
67.76
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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