Molecule

ID:82972

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₈N₂O₆S₂
Molecular Mass
408.53332
Exact Mass
408.13887863
Charge
0
InChI
InChI=1S/C16H28N2O6S2/c1-5-7-13(19)17-11(15(21)23-3)9-25-26-10-12(16(22)24-4)18-14(20)8-6-2/h11-12H,5-10H2,1-4H3,(H,17,19)(H,18,20)
InChIKey
DYJBKHLHXXREPZ-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)NC(C(=O)OC)CSSCC(C(=O)OC)NC(=O)CCC
Isomeric Smiles
N(C(CSSCC(C(=O)OC)NC(=O)CCC)C(=O)OC)C(=O)CCC
Calculated Properties
JChem
Acid pKa
11.721347
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.84680575
LogD (pH = 7.4)
0.8467878
Log P
0.84680617
Molar Refractivity
101.7534
Polarizability
40.43682
Polar Surface Area
110.8
Rotatable Bonds
15
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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