Molecule

ID:22146

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₆
Molecular Mass
294.26006
Exact Mass
294.08518618
Charge
0
InChI
InChI=1S/C13H14N2O6/c16-12(17)8-3-5-14(6-4-8)10-2-1-9(13(18)19)7-11(10)15(20)21/h1-2,7-8H,3-6H2,(H,16,17)(H,18,19)
InChIKey
DGUKSCGEXKTNIL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3077247
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.5681311
LogD (pH = 7.4)
-4.594179
Log P
1.7519674
Molar Refractivity
73.4494
Polarizability
26.701328
Polar Surface Area
123.66
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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