Molecule

ID:22359

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₄S₂
Molecular Mass
323.38732
Exact Mass
323.0285999
Charge
0
InChI
InChI=1S/C14H13NO4S2/c16-14(17)12-7-4-8-15-13(12)20-9-10-21(18,19)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,17)
InChIKey
LYXDTDBDUWKOQF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1SCCS(=O)(=O)c1ccccc1
Isomeric Smiles
C(=O)(c1cccnc1SCCS(=O)(=O)c1ccccc1)O
Calculated Properties
JChem
Acid pKa
3.7024906
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.32754877
LogD (pH = 7.4)
-1.1526289
Log P
2.0170093
Molar Refractivity
82.0289
Polarizability
32.277184
Polar Surface Area
84.33
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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