Molecule

ID:36979

General Information
Structure
Molecular Formula
C₈H₉ClOS
Molecular Mass
188.67446
Exact Mass
188.00626359
Charge
0
InChI
InChI=1S/C8H9ClOS/c1-5-3-7(6(2)11-5)8(10)4-9/h3H,4H2,1-2H3
InChIKey
JHVAHFKUIQIYAI-UHFFFAOYSA-N
Canonic Smiles
Cc1sc(cc1C(=O)CCl)C
Isomeric Smiles
s1c(c(cc1C)C(=O)CCl)C
Calculated Properties
JChem
Acid pKa
15.077555
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1404006
LogD (pH = 7.4)
3.1404006
Log P
3.1404006
Molar Refractivity
48.4324
Polarizability
18.1224
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
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Molecule Details
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References
Bioactivity
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