Molecule

ID:38851

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₅NO₄S
Molecular Mass
291.4069
Exact Mass
291.15042929
Charge
0
InChI
InChI=1S/C13H25NO4S/c1-5-6-8-19-9-7-10(11(15)16)14-12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)(H,15,16)
InChIKey
LXZZDLUCLKSJJD-UHFFFAOYSA-N
Canonic Smiles
CCCCSCCC(C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
C(C(C(=O)O)NC(=O)OC(C)(C)C)CSCCCC
Calculated Properties
JChem
Acid pKa
4.2220764
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4871205
LogD (pH = 7.4)
-0.23337905
Log P
2.7849355
Molar Refractivity
76.3818
Polarizability
30.192541
Polar Surface Area
75.63
Rotatable Bonds
10
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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