Molecule

ID:10423

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O₃S
Molecular Mass
199.1872
Exact Mass
199.00516204
Charge
0
InChI
InChI=1S/C6H5N3O3S/c10-13(11,12)5-3-1-2-4-6(5)8-9-7-4/h1-3H,(H,7,8,9)(H,10,11,12)
InChIKey
WVKWKEWFTVEVCF-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)c1cccc2c1[nH]nn2
Isomeric Smiles
c1ccc2c(c1S(=O)(=O)O)[nH]nn2
Calculated Properties
JChem
Acid pKa
-3.12401
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8951523
LogD (pH = 7.4)
-1.964171
Log P
-0.9623947
Molar Refractivity
44.6806
Polarizability
18.440153
Polar Surface Area
95.94
Rotatable Bonds
1
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