Molecule

ID:109231

General Information
Structure
MolImage
Molecular Formula
C₂₈H₁₃N₃O₈
Molecular Mass
519.41812
Exact Mass
519.07026439
Charge
0
InChI
InChI=1S/C28H13N3O8/c32-25-13-5-1-3-7-15(13)27(34)23-19(30(36)37)11-9-17(21(23)25)29-18-10-12-20(31(38)39)24-22(18)26(33)14-6-2-4-8-16(14)28(24)35/h1-12,29H
InChIKey
NCGPNEIWMXIRRC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(Nc2c3C(=O)c4ccccc4C(=O)c3c(cc2)[N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O
Calculated Properties
JChem
Acid pKa
12.926166
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
6.4840603
LogD (pH = 7.4)
6.4840593
Log P
6.4840603
Molar Refractivity
139.3796
Polarizability
50.80788
Polar Surface Area
171.95
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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