Molecule

ID:88394

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₄
Molecular Mass
194.14424
Exact Mass
194.03275668
Charge
0
InChI
InChI=1S/C8H6N2O4/c1-4-5-2-3-6(11)7(10(12)13)8(5)14-9-4/h2-3,11H,1H3
InChIKey
JLAOOOJONJCBFE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(O)ccc2c1onc2C
Isomeric Smiles
o1nc(c2ccc(c(c12)[N+](=O)[O-])O)C
Calculated Properties
JChem
Acid pKa
5.828867
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9595275
LogD (pH = 7.4)
-0.31794164
Log P
1.1244581
Molar Refractivity
47.7248
Polarizability
18.147367
Polar Surface Area
92.08
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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