Molecule

ID:27617

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₄
Molecular Mass
194.14424
Exact Mass
194.03275668
Charge
0
InChI
InChI=1S/C8H6N2O4/c1-14-8-4-6(10(12)13)2-3-7(8)9-5-11/h2-4H,1H3
InChIKey
VOTZJLLPYYCZRY-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(cc1OC)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N=C=O)cc1)OC)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
1.67
LogD (pH = 5.5)
1.67
Log P
1.67
Rotatable Bonds
3
H Donor
0
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
-4.93
Polar Surface Area
81.80
Polarizability
17.07
Molar Refractivity
47.91
LOG S
-2.73
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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