Molecule

ID:132304

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄NaO₂S
Molecular Mass
301.31993
Exact Mass
301.07351599
Charge
0
InChI
InChI=1S/C12H14N4O2S.Na/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;/h3-7H,13H2,1-2H3,(H,14,15,16);
InChIKey
MNWVJNSMYXMEIX-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C.[Na]
Isomeric Smiles
Cc1cc(nc(n1)NS(=O)(=O)c1ccc(cc1)N)C.[Na]
Calculated Properties
JChem
Acid pKa
6.99357
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.63772017
LogD (pH = 7.4)
0.21068367
Log P
0.65000117
Molar Refractivity
73.3839
Polarizability
28.103605
Polar Surface Area
97.97
Rotatable Bonds
2
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