Molecule

ID:36258

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₃S
Molecular Mass
243.32258
Exact Mass
243.09291441
Charge
0
InChI
InChI=1S/C11H17NO3S/c1-11(2)7(8(11)10(14)15)9(13)12-3-5-16-6-4-12/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKey
PADFSQCARWKJKL-UHFFFAOYSA-N
Canonic Smiles
O=C(C1C(C1(C)C)C(=O)O)N1CCSCC1
Isomeric Smiles
C1(C(C1C(=O)O)C(=O)N1CCSCC1)(C)C
Calculated Properties
JChem
Acid pKa
4.4007816
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.76303536
LogD (pH = 7.4)
-2.5195725
Log P
0.36782953
Molar Refractivity
62.2822
Polarizability
24.372835
Polar Surface Area
57.61
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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