Molecule

ID:1151

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₄S
Molecular Mass
310.32896
Exact Mass
310.07357595
Charge
0
InChI
InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKey
PJSFRIWCGOHTNF-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ncnc1NS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(Nc1ncnc(OC)c1OC)c1ccc(N)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
-0.22
LogD (pH = 5.5)
0.50
Log P
0.58
Rotatable Bonds
4
H Donor
2
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
6.12
Polar Surface Area
116.43
Polarizability
29.54
Molar Refractivity
77.81
LOG S
-3.12
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...