Molecule

ID:18344

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c15-12(16)2-1-11-13-7-5-9-10(6-8(7)14-11)18-4-3-17-9/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKey
LYQCPBLHVWPSSX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2c([nH]1)cc1c(c2)OCCO1
Isomeric Smiles
n1c2c([nH]c1CCC(=O)O)cc1c(c2)OCCO1
Calculated Properties
JChem
Acid pKa
3.5142665
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.97574234
LogD (pH = 7.4)
-2.061421
Log P
-0.9170085
Molar Refractivity
61.2599
Polarizability
25.011635
Polar Surface Area
84.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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