Molecule

ID:38857

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁NO₄S
Molecular Mass
263.35374
Exact Mass
263.11912916
Charge
0
InChI
InChI=1S/C11H21NO4S/c1-5-17-7-6-8(9(13)14)12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey
JZBKYJZIWJSOPA-QMMMGPOBSA-N
Canonic Smiles
CCSCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
[C@H](CCSCC)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.122161
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.42523396
LogD (pH = 7.4)
-1.2670331
Log P
1.8178444
Molar Refractivity
67.2568
Polarizability
26.531841
Polar Surface Area
75.63
Rotatable Bonds
8
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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