Molecule

ID:129949

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O₂S
Molecular Mass
197.21438
Exact Mass
197.02589748
Charge
0
InChI
InChI=1S/C7H7N3O2S/c1-6-2-4-7(5-3-6)13(11,12)10-9-8/h2-5H,1H3
InChIKey
NDLIRBZKZSDGSO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)N=[N+]=[N-]
Isomeric Smiles
O=S(=O)(N=[N+]=[N-])c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.97313
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.623537
LogD (pH = 7.4)
1.623537
Log P
1.7375826
Molar Refractivity
47.8142
Polarizability
18.555819
Polar Surface Area
63.57
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