Molecule

ID:40877

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-8-11(6-7-16)12(17)15(14-8)10-4-2-9(3-5-10)13(18)19/h2-5,14,16H,6-7H2,1H3,(H,18,19)
InChIKey
BCBQTDQZKWLDJB-UHFFFAOYSA-N
Canonic Smiles
OCCc1c(C)[nH]n(c1=O)c1ccc(cc1)C(=O)O
Isomeric Smiles
n1(c(=O)c(c([nH]1)C)CCO)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.0888786
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.0876265
LogD (pH = 7.4)
-2.8542275
Log P
0.3379012
Molar Refractivity
80.278
Polarizability
25.746708
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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