Molecule

ID:43586

General Information
Structure
Molecular Formula
C₈H₁₀ClNO₃S
Molecular Mass
235.6879
Exact Mass
235.00699187
Charge
0
InChI
InChI=1S/C8H10ClNO3S/c9-7-1-3-8(4-2-7)14(12,13)10-5-6-11/h1-4,10-11H,5-6H2
InChIKey
YVBGMEBFJFYGMV-UHFFFAOYSA-N
Canonic Smiles
OCCNS(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)NCCO
Calculated Properties
JChem
Acid pKa
9.625081
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7168665
LogD (pH = 7.4)
0.7146114
Log P
0.71689534
Molar Refractivity
54.2097
Polarizability
21.885746
Polar Surface Area
66.4
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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