Molecule

ID:7794

General Information
Structure
MolImage
Molecular Formula
C₈H₄N₂O₅
Molecular Mass
208.12776
Exact Mass
208.01202124
Charge
0
InChI
InChI=1S/C8H4N2O5/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(12)15-7/h1-3H,(H,9,12)
InChIKey
WWUBAHSWMPFIQZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)c(=O)oc(=O)[nH]2
Isomeric Smiles
[nH]1c2c(c(=O)oc1=O)cc(cc2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.098772
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.4159884
LogD (pH = 7.4)
1.4079211
Log P
1.4160924
Molar Refractivity
48.1468
Polarizability
17.333317
Polar Surface Area
98.54
Rotatable Bonds
1
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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