Molecule

ID:40088

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀Cl₂O₂S
Molecular Mass
313.199
Exact Mass
311.97785592
Charge
0
InChI
InChI=1S/C14H10Cl2O2S/c15-10-6-5-9(12(16)7-10)8-19-13-4-2-1-3-11(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKey
CDDFHTIEEOQRJT-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)CSc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(SCc2c(cc(cc2)Cl)Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.4040813
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0041597
LogD (pH = 7.4)
1.6859499
Log P
5.0878305
Molar Refractivity
80.3445
Polarizability
30.9005
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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