Molecule

ID:124900

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-14-9-4-2-7(3-5-10(15)16)6-8(9)13-11(17)12(14)18/h2,4,6H,3,5H2,1H3,(H,13,17)(H,15,16)
InChIKey
SWKLFMVMSVPPQH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc2c(c1)[nH]c(=O)c(=O)n2C
Isomeric Smiles
n1(c(=O)c(=O)[nH]c2c1ccc(c2)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.891449
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0359533
LogD (pH = 7.4)
-2.6403544
Log P
0.57798946
Molar Refractivity
63.9597
Polarizability
23.64795
Polar Surface Area
86.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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