Molecule

ID:76947

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O₄S₂
Molecular Mass
275.30476
Exact Mass
275.00344778
Charge
0
InChI
InChI=1S/C8H7N3S.H2O4S/c9-8-11-10-7(12-8)6-4-2-1-3-5-6;1-5(2,3)4/h1-5H,(H2,9,11);(H2,1,2,3,4)
InChIKey
ANBJJAROENDFHC-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1nnc(s1)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)sc(n1)N.O=S(=O)(O)O
Calculated Properties
JChem
Acid pKa
14.871872
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6283793
LogD (pH = 7.4)
1.6283861
Log P
1.6283861
Molar Refractivity
60.6645
Polarizability
18.645304
Polar Surface Area
51.8
Rotatable Bonds
1
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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