Molecule

ID:41718

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClNO₂S
Molecular Mass
205.66192
Exact Mass
204.99642718
Charge
0
InChI
InChI=1S/C7H8ClNO2S/c1-3(2)5-4(6(10)11)9-7(8)12-5/h3H,1-2H3,(H,10,11)
InChIKey
JBGWUKMKNIMSOU-UHFFFAOYSA-N
Canonic Smiles
Clc1sc(c(n1)C(=O)O)C(C)C
Isomeric Smiles
c1(c(sc(n1)Cl)C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9734414
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.47998828
LogD (pH = 7.4)
-0.510754
Log P
2.9669347
Molar Refractivity
47.2284
Polarizability
18.056877
Polar Surface Area
50.19
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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