Molecule

ID:103150

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈N₆O₁₄S
Molecular Mass
584.51172
Exact Mass
584.13842061
Charge
0
InChI
InChI=1S/2C9H13N3O5.H2O4S/c2*10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;1-5(2,3)4/h2*1-2,4,6-8,13-15H,3H2,(H2,10,11,16);(H2,1,2,3,4)
InChIKey
LXAAYEPISPEVHD-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.OCC1OC(C(C1O)O)n1ccc(nc1=O)N.OCC1OC(C(C1O)O)n1ccc(nc1=O)N
Isomeric Smiles
Nc1nc(=O)n(cc1)C1OC(CO)C(O)C1O.Nc1nc(=O)n(cc1)C1OC(CO)C(O)C1O.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
12.553241
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-2.7975256
LogD (pH = 7.4)
-2.7975204
Log P
-2.7975173
Molar Refractivity
54.5448
Polarizability
21.48729
Polar Surface Area
128.61
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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