Molecule

ID:88476

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₉NO₄S
Molecular Mass
249.32716
Exact Mass
249.10347909
Charge
0
InChI
InChI=1S/C10H19NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m1/s1
InChIKey
IMUSLIHRIYOHEV-SSDOTTSWSA-N
Canonic Smiles
CSCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
N([C@H](CCSC)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.065569
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.118173614
LogD (pH = 7.4)
-1.5554483
Log P
1.5648144
Molar Refractivity
62.459
Polarizability
24.70359
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
No Data Available
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Molecule Details
References
Bioactivity
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