Molecule

ID:83203

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClO₂S
Molecular Mass
226.67938
Exact Mass
225.98552814
Charge
0
InChI
InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
InChIKey
QQKKTOPRRGBBCT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc2c1cc(Cl)cc2
Isomeric Smiles
s1cc(c2c1ccc(c2)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.536445
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.083852
LogD (pH = 7.4)
0.3117832
Log P
3.0910635
Molar Refractivity
55.5105
Polarizability
22.562983
Polar Surface Area
37.3
Rotatable Bonds
2
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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