Molecule

ID:56772

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClOS
Molecular Mass
188.67446
Exact Mass
188.00626359
Charge
0
InChI
InChI=1S/C8H9ClOS/c1-5(2)7-3-6(4-11-7)8(9)10/h3-5H,1-2H3
InChIKey
JEHWKRSHTDZAOW-UHFFFAOYSA-N
Canonic Smiles
CC(c1scc(c1)C(=O)Cl)C
Isomeric Smiles
c1(cc(sc1)C(C)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.322049
LogD (pH = 7.4)
3.322049
Log P
3.322049
Molar Refractivity
48.3304
Polarizability
18.231415
Polar Surface Area
17.07
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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