Molecule

ID:39764

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)10-8-14-11(15-12(10)16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15,16)
InChIKey
JSIHCFJCICVJHJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc([nH]c1=O)c1ccccc1
Isomeric Smiles
c1(c(=O)[nH]c(nc1)c1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.050618
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6683674
LogD (pH = 7.4)
1.6682829
Log P
1.6683689
Molar Refractivity
65.6122
Polarizability
24.955519
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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