Molecule

ID:119911

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c16-12(13(17)18)15-6-5-11-9(7-15)8-3-1-2-4-10(8)14-11/h1-4,14H,5-7H2,(H,17,18)
InChIKey
OFKIOTGJRRETMO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
Isomeric Smiles
c12c([nH]c3c2cccc3)CCN(C(=O)C(=O)O)C1
Calculated Properties
JChem
Acid pKa
3.2023783
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.353854
LogD (pH = 7.4)
-2.5157735
Log P
0.93108124
Molar Refractivity
65.0508
Polarizability
25.723965
Polar Surface Area
73.4
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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