Molecule

ID:114860

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClN₂O₂S
Molecular Mass
202.61822
Exact Mass
201.96037603
Charge
0
InChI
InChI=1S/C6H3ClN2O2S/c7-4-3(5(10)11)9-1-2-12-6(9)8-4/h1-2H,(H,10,11)
InChIKey
ORWPTZPSXDLGPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Cl)nc2n1ccs2
Isomeric Smiles
n1c(c(n2c1scc2)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.320371
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.969815
LogD (pH = 7.4)
-2.2269626
Log P
1.1950567
Molar Refractivity
56.5122
Polarizability
16.540796
Polar Surface Area
54.6
Rotatable Bonds
1
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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