Molecule

ID:41578

General Information
Structure
Molecular Formula
C₁₃H₁₂N₂O₄
Molecular Mass
260.24538
Exact Mass
260.07970687
Charge
0
InChI
InChI=1S/C13H12N2O4/c1-8-3-5-9(6-4-8)15-11(17)7-10(16)12(14-15)13(18)19-2/h3-7,16H,1-2H3
InChIKey
PUDLFGPVFPZEJM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nn(c2ccc(cc2)C)c(=O)cc1O
Isomeric Smiles
n1c(c(cc(=O)n1c1ccc(cc1)C)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
4.774984
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3908728
LogD (pH = 7.4)
-0.38488778
Log P
2.1901555
Molar Refractivity
68.6843
Polarizability
25.53063
Polar Surface Area
79.2
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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