Molecule

ID:41230

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₄S
Molecular Mass
259.32198
Exact Mass
259.08782903
Charge
0
InChI
InChI=1S/C11H17NO4S/c13-9(14)8-7-17-10(12-8)1-3-11(4-2-10)15-5-6-16-11/h8,12H,1-7H2,(H,13,14)
InChIKey
JBVLAMYDJYTIBB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CSC2(N1)CCC1(CC2)OCCO1
Isomeric Smiles
N1C(C(=O)O)CSC21CCC1(OCCO1)CC2
Calculated Properties
JChem
Acid pKa
1.6203728
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7408103
LogD (pH = 7.4)
-1.7485777
Log P
-1.7408442
Molar Refractivity
63.1288
Polarizability
25.384584
Polar Surface Area
67.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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