Molecule

ID:36593

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₃S₂
Molecular Mass
344.83692
Exact Mass
344.00561197
Charge
0
InChI
InChI=1S/C13H13ClN2O3S2/c1-6-3-8(9(19-2)4-7(6)14)15-11(17)5-10-12(18)16-13(20)21-10/h3-4,10H,5H2,1-2H3,(H,15,17)(H,16,18,20)
InChIKey
GJCSAJZBSXTSNV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)c(cc1NC(=O)CC1SC(=NC1=O)S)C
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c(cc(c(c1)C)Cl)OC)S
Calculated Properties
JChem
Acid pKa
5.7754283
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.7557616
LogD (pH = 7.4)
1.8935049
Log P
2.9243
Molar Refractivity
87.1041
Polarizability
33.22201
Polar Surface Area
67.76
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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