Molecule

ID:38612

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₇N₃O₈
Molecular Mass
463.39638
Exact Mass
463.10156452
Charge
0
InChI
InChI=1S/C23H17N3O8/c27-22(28)21(18-10-9-13(25(30)31)11-20(18)26(32)33)24-23(29)34-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19,21H,12H2,(H,24,29)(H,27,28)
InChIKey
XGUOKHSBJCERPQ-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(cc(c(c1)C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.6337268
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.5114392
LogD (pH = 7.4)
0.78794634
Log P
4.2929506
Molar Refractivity
119.0905
Polarizability
45.539658
Polar Surface Area
167.27
Rotatable Bonds
8
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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