Molecule

ID:80120

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈N₄O₈
Molecular Mass
372.24602
Exact Mass
372.03421324
Charge
0
InChI
InChI=1S/C15H8N4O8/c1-16-15(21)10-4-6(17(22)23)2-8-12(10)13-9(14(8)20)3-7(18(24)25)5-11(13)19(26)27/h2-5H,1H3,(H,16,21)
InChIKey
PGDUCPHHFAJTRS-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)NC)[O-]
Calculated Properties
JChem
Acid pKa
13.692122
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
2.0008473
LogD (pH = 7.4)
2.000847
Log P
2.0008473
Molar Refractivity
91.6609
Polarizability
33.12481
Polar Surface Area
183.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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