Molecule

ID:36595

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₄S₂
Molecular Mass
338.40196
Exact Mass
338.03949894
Charge
0
InChI
InChI=1S/C14H14N2O4S2/c1-2-20-13(19)8-3-5-9(6-4-8)15-11(17)7-10-12(18)16-14(21)22-10/h3-6,10H,2,7H2,1H3,(H,15,17)(H,16,18,21)
InChIKey
NKNZKOKZNIECCP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)NC(=O)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)OCC)cc1)S
Calculated Properties
JChem
Acid pKa
5.859854
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1808622
LogD (pH = 7.4)
1.3143594
Log P
2.32479
Molar Refractivity
87.5688
Polarizability
33.313026
Polar Surface Area
84.83
Rotatable Bonds
6
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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