Molecule

ID:42021

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀Cl₂O₃S
Molecular Mass
317.1877
Exact Mass
315.97277054
Charge
0
InChI
InChI=1S/C13H10Cl2O3S/c1-17-13(16)12-11(4-5-19-12)18-7-8-2-3-9(14)6-10(8)15/h2-6H,7H2,1H3
InChIKey
RJOPYEKBTLPHSE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1OCc1ccc(cc1Cl)Cl
Isomeric Smiles
c1(c(ccs1)OCc1c(cc(cc1)Cl)Cl)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.6644955
LogD (pH = 7.4)
4.6644955
Log P
4.6644955
Molar Refractivity
75.6586
Polarizability
29.387163
Polar Surface Area
35.53
Rotatable Bonds
5
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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