Molecule

ID:89370

General Information
Structure
MolImage
Molecular Formula
C₆H₈N₂O₃S
Molecular Mass
188.20432
Exact Mass
188.02556313
Charge
0
InChI
InChI=1S/C6H8N2O3S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,7-8H2,(H,9,10,11)
InChIKey
JVMSQRAXNZPDHF-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)N)S(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(c1c(cc(cc1)N)N)O
Calculated Properties
JChem
Acid pKa
-4.7353497
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.4790154
LogD (pH = 7.4)
-2.8717892
Log P
-0.7937633
Molar Refractivity
46.0813
Polarizability
17.292017
Polar Surface Area
106.41
Rotatable Bonds
1
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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