Molecule

ID:768

General Information
Structure
Loading...
Molecular Formula
C₁₁H₁₁N₃O₂S
Molecular Mass
249.28894
Exact Mass
249.05719761
Charge
0
InChI
InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
InChIKey
GECHUMIMRBOMGK-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Isomeric Smiles
S(=O)(=O)(Nc1ncccc1)c1ccc(N)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.24
LogD (pH = 5.5)
0.94
Log P
1.01
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
6.24
Polar Surface Area
85.08
Polarizability
24.88
Molar Refractivity
65.75
LOG S
-2.47
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
Loading...
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...