Molecule

ID:128812

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₂N₂O₄S
Molecular Mass
278.36838
Exact Mass
278.13002819
Charge
0
InChI
InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)
InChIKey
ZNXZGRMVNNHPCA-UHFFFAOYSA-N
Canonic Smiles
SCCNC(=O)CCNC(=O)C(C(CO)(C)C)O
Isomeric Smiles
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS
Calculated Properties
JChem
Acid pKa
10.070383
H Acceptors
4
H Donor
5
LogD (pH = 5.5)
-1.5332927
LogD (pH = 7.4)
-1.5341419
Log P
-1.5332817
Molar Refractivity
70.7049
Polarizability
27.788866
Polar Surface Area
98.66
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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