Molecule

ID:78478

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃S
Molecular Mass
188.20432
Exact Mass
188.02556313
Charge
0
InChI
InChI=1S/C6H8N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)
InChIKey
IOMZCWUHFGMSEJ-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
N(c1ccc(cc1)S(=O)(=O)O)N
Calculated Properties
JChem
Acid pKa
-2.297137
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.98712134
LogD (pH = 7.4)
-1.7832499
Log P
-0.57578176
Molar Refractivity
46.3872
Polarizability
17.551153
Polar Surface Area
92.42
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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