Molecule

ID:59741

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c16-13-5-3-10(14-15-13)9-2-4-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2,(H,15,16)
InChIKey
RVMURJQGOYVPNA-UHFFFAOYSA-N
Canonic Smiles
O=c1ccc(n[nH]1)c1ccc2c(c1)OCCCO2
Isomeric Smiles
n1[nH]c(=O)ccc1c1cc2c(OCCCO2)cc1
Calculated Properties
JChem
Acid pKa
10.3450165
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9329692
LogD (pH = 7.4)
0.9325384
Log P
0.9329748
Molar Refractivity
66.5262
Polarizability
24.819181
Polar Surface Area
59.92
Rotatable Bonds
1
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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