Molecule

ID:130763

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄NaO₄S
Molecular Mass
333.31873
Exact Mass
333.06334523
Charge
0
InChI
InChI=1S/C12H14N4O4S.Na/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
QMKDRDOUCFKMHP-UHFFFAOYSA-N
Canonic Smiles
COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)N.[Na]
Isomeric Smiles
COc1cc(nc(n1)OC)NS(=O)(=O)c1ccc(cc1)N.[Na]
Calculated Properties
JChem
Acid pKa
6.9052706
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.2458984
LogD (pH = 7.4)
0.777843
Log P
1.2608334
Molar Refractivity
77.7543
Polarizability
29.69568
Polar Surface Area
116.43
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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