Molecule

ID:43285

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₆
Molecular Mass
344.31874
Exact Mass
344.10083624
Charge
0
InChI
InChI=1S/C17H16N2O6/c1-11(20)18-13-5-8-15(17(21)24-2)16(9-13)25-10-12-3-6-14(7-4-12)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKey
CVUKWVVZWXRENP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1OCc1ccc(cc1)[N+](=O)[O-])NC(=O)C
Isomeric Smiles
c1(ccc(cc1OCc1ccc(cc1)[N+](=O)[O-])NC(=O)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
13.310116
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.721219
LogD (pH = 7.4)
2.7212186
Log P
2.7212193
Molar Refractivity
91.3468
Polarizability
33.675865
Polar Surface Area
110.45
Rotatable Bonds
7
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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