Molecule

ID:36596

General Information
Structure
Molecular Formula
C₁₃H₁₂N₂O₃S₂
Molecular Mass
308.37598
Exact Mass
308.02893425
Charge
0
InChI
InChI=1S/C13H12N2O3S2/c1-7(16)8-2-4-9(5-3-8)14-11(17)6-10-12(18)15-13(19)20-10/h2-5,10H,6H2,1H3,(H,14,17)(H,15,18,19)
InChIKey
SMWMMVATODBEQM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)C(=O)C)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)C)cc1)S
Calculated Properties
JChem
Acid pKa
5.892932
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3870437
LogD (pH = 7.4)
0.52046597
Log P
1.5221527
Molar Refractivity
81.1977
Polarizability
30.761312
Polar Surface Area
75.6
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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