Molecule

ID:4417

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₄S
Molecular Mass
310.32896
Exact Mass
310.07357595
Charge
0
InChI
InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKey
ZZORFUFYDOWNEF-UHFFFAOYSA-N
Canonic Smiles
COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(N)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.78
LogD (pH = 5.5)
1.25
Log P
1.26
Rotatable Bonds
4
H Donor
2
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
6.91
Polar Surface Area
116.43
Polarizability
29.60
Molar Refractivity
77.75
LOG S
-3.60
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
Molecule Details
References
Bioactivity
Navigation