Molecule

ID:60050

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-2-9(11(16)17)14-10(15)7-5-3-4-6-8(7)13-12(14)18/h3-6,9H,2H2,1H3,(H,13,18)(H,16,17)
InChIKey
LAALKUNVPQKOCW-UHFFFAOYSA-N
Canonic Smiles
CCC(n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)O
Isomeric Smiles
n1(c(=O)[nH]c2c(c1=O)cccc2)C(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.339215
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.04431519
LogD (pH = 7.4)
-1.2276404
Log P
2.1898935
Molar Refractivity
63.7753
Polarizability
23.457502
Polar Surface Area
86.71
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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