Molecule

ID:38874

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₉NO₄S
Molecular Mass
249.32716
Exact Mass
249.10347909
Charge
0
InChI
InChI=1S/C10H19NO4S/c1-5-16-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKey
IBCCMMVPGKVLAX-ZETCQYMHSA-N
Canonic Smiles
CCSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
[C@H](CSCC)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.0496783
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.14012855
LogD (pH = 7.4)
-1.5279089
Log P
1.6019772
Molar Refractivity
62.5454
Polarizability
24.70517
Polar Surface Area
75.63
Rotatable Bonds
7
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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