Molecule
ID:117553
General Information
Molecular Formula
C₉H₉ClOS
Molecular Mass
200.68516
Exact Mass
200.00626359
Charge
0
InChI
InChI=1S/C9H9ClOS/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
FYKDFHHXZAIXDR-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)CCSc1ccccc1
Isomeric Smiles
C(=O)(CCSc1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
18.97291
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7460108
LogD (pH = 7.4)
2.7460108
Log P
2.7460108
Molar Refractivity
53.5086
Polarizability
20.825354
Polar Surface Area
17.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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