Molecule

ID:28442

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄S₂
Molecular Mass
275.34452
Exact Mass
275.0285999
Charge
0
InChI
InChI=1S/C10H13NO4S2/c12-10(13)9-8(4-7-16-9)17(14,15)11-5-2-1-3-6-11/h4,7H,1-3,5-6H2,(H,12,13)
InChIKey
DFFWCLBVGZYGBQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1S(=O)(=O)N1CCCCC1
Isomeric Smiles
S(=O)(=O)(c1c(C(=O)O)scc1)N1CCCCC1
Calculated Properties
JChem
Acid pKa
3.0634181
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9569859
LogD (pH = 7.4)
-2.0191028
Log P
1.4474591
Molar Refractivity
64.2974
Polarizability
25.278963
Polar Surface Area
74.68
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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