Molecule

ID:53347

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-3-18-12(17)8-9(15)7-5-4-6(2)13-10(7)14-11(8)16/h4-5H,3H2,1-2H3,(H2,13,14,15,16)
InChIKey
MLQCLABPIVHEMX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(=O)[nH]c2c(c1O)ccc(n2)C
Isomeric Smiles
c1c(nc2c(c1)c(O)c(c(=O)[nH]2)C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
3.4714773
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.07162464
LogD (pH = 7.4)
-1.5529946
Log P
0.11077766
Molar Refractivity
65.5116
Polarizability
24.000616
Polar Surface Area
88.52
Rotatable Bonds
3
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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