Molecule

ID:38847

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁NO₄S
Molecular Mass
263.35374
Exact Mass
263.11912916
Charge
0
InChI
InChI=1S/C11H21NO4S/c1-10(2,3)16-9(15)12-11(4,8(13)14)6-7-17-5/h6-7H2,1-5H3,(H,12,15)(H,13,14)
InChIKey
BAEQTHFWJCXUCC-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)(NC(=O)OC(C)(C)C)C
Isomeric Smiles
C(CCSC)(C)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.07893
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.56371456
LogD (pH = 7.4)
-1.1144841
Log P
1.9975803
Molar Refractivity
67.1723
Polarizability
26.530897
Polar Surface Area
75.63
Rotatable Bonds
7
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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