Molecule

ID:86308

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClO₂S
Molecular Mass
188.6314
Exact Mass
187.96987808
Charge
0
InChI
InChI=1S/C7H5ClO2S/c8-5-3-4-11-6(5)1-2-7(9)10/h1-4H,(H,9,10)
InChIKey
KNXPMWWSPPOEBS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1sccc1Cl
Isomeric Smiles
s1c(c(cc1)Cl)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.6685932
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.82386726
LogD (pH = 7.4)
-0.6648425
Log P
2.6530123
Molar Refractivity
44.7546
Polarizability
16.846552
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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