Molecule

ID:104712

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₈N₄O₇S
Molecular Mass
432.49182
Exact Mass
432.16787026
Charge
0
InChI
InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKey
WLRMANUAADYWEA-UHFFFAOYSA-N
Canonic Smiles
OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)/C=C/C(=O)O
Isomeric Smiles
CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
14.084203
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-1.86655
LogD (pH = 7.4)
-0.97262925
Log P
1.335706
Molar Refractivity
83.92
Polarizability
31.508581
Polar Surface Area
79.74
Rotatable Bonds
9
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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