Molecule

ID:196

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃S₂
Molecular Mass
258.3173
Exact Mass
258.01328419
Charge
0
InChI
InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
InChIKey
OUZWUKMCLIBBOG-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(N)c1sc2c(n1)ccc(OCC)c2
Calculated Properties
JChem
LogD (pH = 7.4)
1.39
LogD (pH = 5.5)
1.60
Log P
1.60
Rotatable Bonds
3
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
7.51
Polar Surface Area
82.28
Polarizability
25.13
Molar Refractivity
59.97
LOG S
-2.96
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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