Molecule

ID:105299

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₃S
Molecular Mass
249.71448
Exact Mass
249.02264193
Charge
0
InChI
InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
InChIKey
JYLNVJYYQQXNEK-UHFFFAOYSA-N
Canonic Smiles
NCC(c1ccc(cc1)Cl)CS(=O)(=O)O
Isomeric Smiles
NCC(CS(=O)(=O)O)c1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
-1.320872
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.33757478
LogD (pH = 7.4)
-0.33933848
Log P
-0.33755496
Molar Refractivity
58.7867
Polarizability
23.93143
Polar Surface Area
80.39
Rotatable Bonds
4
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
References
Bioactivity
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