Molecule

ID:83319

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₄O₆
Molecular Mass
304.21512
Exact Mass
304.044384
Charge
0
InChI
InChI=1S/C12H8N4O6/c17-14(18)9-3-1-8(2-4-9)13-11-6-5-10(15(19)20)7-12(11)16(21)22/h1-7,13H
InChIKey
MQZAHSOZWFOSGD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Nc1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
13.436579
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
4.533124
LogD (pH = 7.4)
4.533124
Log P
4.533124
Molar Refractivity
76.5183
Polarizability
26.868824
Polar Surface Area
149.49
Rotatable Bonds
5
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
No Data Available
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Molecule Details
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References
Bioactivity
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