Molecule

ID:2695

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₄S₄
Molecular Mass
338.4467
Exact Mass
337.95234081
Charge
0
InChI
InChI=1S/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)
InChIKey
STOTVDLYLKWVJB-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1ccc(s1)S(=O)(=O)N)NCc1cccs1
Isomeric Smiles
c1(S(=O)(=O)N)ccc(s1)S(=O)(=O)NCc1cccs1
Calculated Properties
JChem
Acid pKa
8.040616
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.157665
LogD (pH = 7.4)
1.0781608
Log P
1.1587718
Molar Refractivity
72.1986
Polarizability
29.940567
Polar Surface Area
106.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.16
LOG S
-2.86
Solubility (Water)
4.63e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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