Molecule

ID:101925

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₆S
Molecular Mass
234.18664
Exact Mass
233.99465692
Charge
0
InChI
InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)
InChIKey
RHPXYZMDLOJTFF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1O)N)S(=O)(=O)O
Isomeric Smiles
c1([N+](=O)[O-])c(c(cc(S(=O)(=O)O)c1)N)O
Calculated Properties
JChem
Acid pKa
-4.072597
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-2.4250185
LogD (pH = 7.4)
-2.9511597
Log P
-0.28532934
Molar Refractivity
49.6823
Polarizability
18.897535
Polar Surface Area
143.76
Rotatable Bonds
2
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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