Molecule
ID:122090
General Information
Molecular Formula
C₁₃H₁₆N₂O₄S₂
Molecular Mass
328.40714
Exact Mass
328.055149
Charge
0
InChI
InChI=1S/C13H16N2O4S2/c1-18-8-3-4-12(19-2)10(5-8)15-11-7-21(16,17)6-9(11)14-13(15)20/h3-5,9,11H,6-7H2,1-2H3,(H,14,20)
InChIKey
RUOWZPYDIBDWQA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N1C2CS(=O)(=O)CC2N=C1S)OC
Isomeric Smiles
N1(C(=NC2C1CS(=O)(=O)C2)S)c1cc(ccc1OC)OC
Calculated Properties
JChem
Acid pKa
6.57973
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.865833
LogD (pH = 7.4)
0.1860059
Log P
0.8981614
Molar Refractivity
81.2775
Polarizability
32.308754
Polar Surface Area
68.2
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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