Molecule

ID:103214

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₉S
Molecular Mass
284.20072
Exact Mass
283.99505085
Charge
0
InChI
InChI=1S/C6H4N2O7S.2H2O/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;;/h1-3H,(H,13,14,15);2*1H2
InChIKey
NONUFBPOKYHACM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-].O.O
Isomeric Smiles
O.O.OS(=O)(=O)c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.4144592
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-1.3422778
LogD (pH = 7.4)
-1.3422779
Log P
1.0341209
Molar Refractivity
51.3299
Polarizability
19.139631
Polar Surface Area
146.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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