Molecule

ID:52878

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁NO₄S
Molecular Mass
263.35374
Exact Mass
263.11912916
Charge
0
InChI
InChI=1S/C11H21NO4S/c1-11(2,3)17(15,16)12-9-6-4-8(5-7-9)10(13)14/h8-9,12H,4-7H2,1-3H3,(H,13,14)/t8-,9-
InChIKey
YGQHGJMTFCIGEP-KYZUINATSA-N
Canonic Smiles
OC(=O)[C@@H]1CC[C@H](CC1)NS(=O)(=O)C(C)(C)C
Isomeric Smiles
[C@H]1(CC[C@H](CC1)C(=O)O)NS(=O)(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
4.2075834
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.09054243
LogD (pH = 7.4)
-1.8073252
Log P
1.2209688
Molar Refractivity
64.3947
Polarizability
26.16987
Polar Surface Area
83.47
Rotatable Bonds
3
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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