Molecule

ID:108124

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₈S
Molecular Mass
323.27982
Exact Mass
323.04233539
Charge
0
InChI
InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)
InChIKey
GSRRMZKNGWBOAT-UHFFFAOYSA-N
Canonic Smiles
OC1C(O)C(OC1n1ccc(nc1=O)N)COS(=O)(=O)O
Isomeric Smiles
Nc1nc(=O)n(cc1)C1OC(COS(=O)(=O)O)C(O)C1O
Calculated Properties
JChem
Acid pKa
-2.0077157
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-5.1188445
LogD (pH = 7.4)
-5.1189322
Log P
-3.8192272
Molar Refractivity
64.5366
Polarizability
26.47196
Polar Surface Area
171.98
Rotatable Bonds
4
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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