Molecule

ID:27580

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClOS
Molecular Mass
188.67446
Exact Mass
188.00626359
Charge
0
InChI
InChI=1S/C8H9ClOS/c1-2-3-6(10)7-4-5-8(9)11-7/h4-5H,2-3H2,1H3
InChIKey
BIDANQRTCBSNEM-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)c1ccc(s1)Cl
Isomeric Smiles
s1c(ccc1Cl)C(=O)CCC
Calculated Properties
JChem
Acid pKa
16.111801
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3589199
LogD (pH = 7.4)
3.3589199
Log P
3.3589199
Molar Refractivity
46.5433
Polarizability
18.379356
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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