Molecule

ID:106809

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₅O₅S
Molecular Mass
249.20458
Exact Mass
249.01678935
Charge
0
InChI
InChI=1S/C5H5N5O.H2O4S/c6-5-9-3-2(4(11)10-5)7-1-8-3;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);(H2,1,2,3,4)
InChIKey
NQGHRYWZFHJXFQ-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1nc(O)c2c(n1)nc[nH]2
Isomeric Smiles
OS(=O)(=O)O.Nc1nc(O)c2[nH]cnc2n1
Calculated Properties
JChem
Acid pKa
10.284279
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.19833837
LogD (pH = 7.4)
-0.19875738
Log P
-0.19824953
Molar Refractivity
40.1464
Polarizability
14.0235
Polar Surface Area
100.71
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation