Molecule

ID:107296

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₈S₂
Molecular Mass
404.41544
Exact Mass
404.03480748
Charge
0
InChI
InChI=1S/C14H16N2O8S2/c17-9-1-2-10(18)15(9)23-13(21)5-7-25-26-8-6-14(22)24-16-11(19)3-4-12(16)20/h1-8H2
InChIKey
FXYPGCIGRDZWNR-UHFFFAOYSA-N
Canonic Smiles
O=C(ON1C(=O)CCC1=O)CCSSCCC(=O)ON1C(=O)CCC1=O
Isomeric Smiles
O=C(CCSSCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O
Calculated Properties
JChem
Acid pKa
17.407946
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-0.53222996
LogD (pH = 7.4)
-0.53222996
Log P
-0.53222996
Molar Refractivity
89.7672
Polarizability
35.692596
Polar Surface Area
127.36
Rotatable Bonds
11
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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