Molecule

ID:115015

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₄
Molecular Mass
276.28784
Exact Mass
276.111007
Charge
0
InChI
InChI=1S/C14H16N2O4/c1-8-3-4-10(7-9(8)2)16-13(18)11(5-6-17)12(15-16)14(19)20/h3-4,7,15,17H,5-6H2,1-2H3,(H,19,20)
InChIKey
GNXMKCNXSVROBB-UHFFFAOYSA-N
Canonic Smiles
OCCc1c([nH]n(c1=O)c1ccc(c(c1)C)C)C(=O)O
Isomeric Smiles
c1(c(c(=O)n([nH]1)c1cc(c(cc1)C)C)CCO)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1749246
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.6671843
LogD (pH = 7.4)
-1.9657977
Log P
1.1327149
Molar Refractivity
84.5904
Polarizability
27.456614
Polar Surface Area
89.87
Rotatable Bonds
4
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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