Molecule

ID:104704

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇N₃O₆S
Molecular Mass
295.31278
Exact Mass
295.08380628
Charge
0
InChI
InChI=1S/C9H13N3O4S.2H2O/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8;;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17);2*1H2
InChIKey
REXGELPOJPMSGG-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(C(C1O)O)n1ccc(nc1=S)N.O.O
Isomeric Smiles
O.O.Nc1nc(=S)n(cc1)C1OC(CO)C(O)C1O
Calculated Properties
JChem
Acid pKa
12.5557995
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.9077337
LogD (pH = 7.4)
-1.9076518
Log P
-1.9076477
Molar Refractivity
62.5357
Polarizability
24.719675
Polar Surface Area
111.54
Rotatable Bonds
2
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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