Molecule

ID:79897

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈N₄O₈
Molecular Mass
372.24602
Exact Mass
372.03421324
Charge
0
InChI
InChI=1S/C15H8N4O8/c1-7(20)27-16-15-11-4-8(17(21)22)2-3-10(11)14-12(15)5-9(18(23)24)6-13(14)19(25)26/h2-6H,1H3
InChIKey
YHSFMGPTWMKOHE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)O/N=C\1/c2cc(ccc2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1ccc(cc1/C/2=N/OC(=O)C)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
19.353039
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
3.078902
LogD (pH = 7.4)
3.0789037
Log P
3.0789037
Molar Refractivity
90.659
Polarizability
33.356724
Polar Surface Area
176.12
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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