Molecule

ID:78720

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNOS
Molecular Mass
215.6998
Exact Mass
215.01716263
Charge
0
InChI
InChI=1S/C9H10ClNOS/c1-6-2-3-8(7(10)4-6)11-9(12)5-13/h2-4,13H,5H2,1H3,(H,11,12)
InChIKey
BZVCBRFUHPDTHF-UHFFFAOYSA-N
Canonic Smiles
SCC(=O)Nc1ccc(cc1Cl)C
Isomeric Smiles
N(c1c(cc(cc1)C)Cl)C(=O)CS
Calculated Properties
JChem
Acid pKa
9.446912
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.5549421
LogD (pH = 7.4)
2.551387
Log P
2.5549877
Molar Refractivity
58.5962
Polarizability
21.920328
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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