Molecule

ID:79685

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂O₄S₂
Molecular Mass
308.33292
Exact Mass
307.99254875
Charge
0
InChI
InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)
InChIKey
GSASOFRDSIKDSN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)SSc1ccc(cn1)C(=O)O
Isomeric Smiles
n1c(ccc(c1)C(=O)O)SSc1ccc(cn1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4225848
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.91393447
LogD (pH = 7.4)
-3.9510133
Log P
2.642481
Molar Refractivity
73.2858
Polarizability
29.026814
Polar Surface Area
100.38
Rotatable Bonds
5
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