Molecule
ID:53442
General Information
Molecular Formula
C₁₃H₁₂N₂O₄
Molecular Mass
260.24538
Exact Mass
260.07970687
Charge
0
InChI
InChI=1S/C13H12N2O4/c1-8-7-10(13(18)19-2)14-15(8)11-6-4-3-5-9(11)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey
MJFNQGDMMORFJV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nn(c(c1)C)c1ccccc1C(=O)O
Isomeric Smiles
n1(nc(cc1C)C(=O)OC)c1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.3858294
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.0043400684
LogD (pH = 7.4)
-1.3009379
Log P
2.1055357
Molar Refractivity
68.4789
Polarizability
25.971663
Polar Surface Area
81.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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