Molecule

ID:84652

General Information
Structure
Molecular Formula
C₁₃H₁₁Cl₂N₃O₃S
Molecular Mass
360.21574
Exact Mass
358.98981759
Charge
0
InChI
InChI=1S/C13H11Cl2N3O3S/c1-2-22-11-8(4-3-5-16-11)13(20)21-7-18-12(19)10(15)9(14)6-17-18/h3-6H,2,7H2,1H3
InChIKey
SKQKTWZMAGDLEU-UHFFFAOYSA-N
Canonic Smiles
CCSc1ncccc1C(=O)OCn1ncc(c(c1=O)Cl)Cl
Isomeric Smiles
n1(c(=O)c(c(Cl)cn1)Cl)COC(=O)c1c(nccc1)SCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.165485
LogD (pH = 7.4)
3.165604
Log P
3.1656055
Molar Refractivity
87.0773
Polarizability
32.798054
Polar Surface Area
71.86
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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