Molecule

ID:36600

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₄S₂
Molecular Mass
326.39126
Exact Mass
326.03949894
Charge
0
InChI
InChI=1S/C13H14N2O4S2/c1-18-7-3-4-8(9(5-7)19-2)14-11(16)6-10-12(17)15-13(20)21-10/h3-5,10H,6H2,1-2H3,(H,14,16)(H,15,17,20)
InChIKey
DJQDUUCTVWNOCJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1NC(=O)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c(cc(cc1)OC)OC)S
Calculated Properties
JChem
Acid pKa
5.7941117
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.4863359
LogD (pH = 7.4)
0.6226187
Log P
1.6491627
Molar Refractivity
83.7213
Polarizability
32.09056
Polar Surface Area
76.99
Rotatable Bonds
5
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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