Molecule

ID:33930

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO₅S₂
Molecular Mass
311.7624
Exact Mass
310.96889211
Charge
0
InChI
InChI=1S/C9H10ClNO5S2/c10-7-5-6(8(17-7)9(12)13)18(14,15)11-1-3-16-4-2-11/h5H,1-4H2,(H,12,13)
InChIKey
YZTUGMIATWHWJZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(cc1S(=O)(=O)N1CCOCC1)Cl
Isomeric Smiles
c1(S(=O)(=O)N2CCOCC2)c(sc(c1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0551715
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2634071
LogD (pH = 7.4)
-2.3190317
Log P
1.1486332
Molar Refractivity
65.1946
Polarizability
26.26816
Polar Surface Area
83.91
Rotatable Bonds
2
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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