Molecule

ID:101930

General Information
Structure
Molecular Formula
C₁₀H₉ClOS
Molecular Mass
212.69586
Exact Mass
212.00626359
Charge
0
InChI
InChI=1S/C10H9ClOS/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-3,5-6H,4H2,1H3
InChIKey
NNOKTEYBUWSOCV-UHFFFAOYSA-N
Canonic Smiles
CC1CC(=O)c2c(S1)ccc(c2)Cl
Isomeric Smiles
c12C(=O)CC(Sc1ccc(c2)Cl)C
Calculated Properties
JChem
Acid pKa
15.790603
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.910516
LogD (pH = 7.4)
2.910516
Log P
2.910516
Molar Refractivity
56.682
Polarizability
21.932005
Polar Surface Area
17.07
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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