Molecule

ID:58458

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O₅
Molecular Mass
198.13294
Exact Mass
198.0276713
Charge
0
InChI
InChI=1S/C7H6N2O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-3,10H,4H2
InChIKey
GALBVKDHQBDIJR-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1cc(c(cc1CO)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.445191
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0858644
LogD (pH = 7.4)
1.0858644
Log P
1.0858644
Molar Refractivity
47.5233
Polarizability
16.74537
Polar Surface Area
111.87
Rotatable Bonds
3
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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