Molecule

ID:36633

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₄S₂
Molecular Mass
324.37538
Exact Mass
324.02384887
Charge
0
InChI
InChI=1S/C13H12N2O4S2/c16-11(6-10-12(17)15-13(20)21-10)14-7-1-2-8-9(5-7)19-4-3-18-8/h1-2,5,10H,3-4,6H2,(H,14,16)(H,15,17,20)
InChIKey
QGYRGUCEHSHFHL-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1SC(=NC1=O)S)Nc1ccc2c(c1)OCCO2
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1cc2c(OCCO2)cc1)S
Calculated Properties
JChem
Acid pKa
5.795759
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3153076
LogD (pH = 7.4)
0.4515427
Log P
1.4776376
Molar Refractivity
81.7523
Polarizability
31.37727
Polar Surface Area
76.99
Rotatable Bonds
3
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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