Molecule

ID:24776

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClO₃S
Molecular Mass
242.67878
Exact Mass
241.98044276
Charge
0
InChI
InChI=1S/C10H7ClO3S/c1-14-5-2-3-6-7(4-5)15-9(8(6)11)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey
LEAIEMOBUHEQNT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)sc(c2Cl)C(=O)O
Isomeric Smiles
c1(sc2c(c1Cl)ccc(c2)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2157297
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8231622
LogD (pH = 7.4)
-0.3569682
Log P
3.0856664
Molar Refractivity
57.7064
Polarizability
23.311556
Polar Surface Area
46.53
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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