Molecule

ID:60501

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO₃S
Molecular Mass
230.66808
Exact Mass
229.98044276
Charge
0
InChI
InChI=1S/C9H7ClO3S/c10-7-4-2-1-3-6(7)9(13)14-5-8(11)12/h1-4H,5H2,(H,11,12)
InChIKey
VTGMOEUGKKXVRC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSC(=O)c1ccccc1Cl
Isomeric Smiles
c1(C(=O)SCC(=O)O)c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.3068857
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3257278
LogD (pH = 7.4)
-0.922587
Log P
2.5020463
Molar Refractivity
55.416
Polarizability
21.487242
Polar Surface Area
54.37
Rotatable Bonds
4
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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