Molecule

ID:44496

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClNO₃S
Molecular Mass
225.69308
Exact Mass
225.02264193
Charge
0
InChI
InChI=1S/C7H12ClNO3S/c1-13(11,12)9-4-2-6(3-5-9)7(8)10/h6H,2-5H2,1H3
InChIKey
NUDMYXJXBUZNNO-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)C1CCN(CC1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)Cl)CC1)C
Calculated Properties
JChem
Acid pKa
19.252
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.48145708
LogD (pH = 7.4)
-0.48145708
Log P
-0.48145708
Molar Refractivity
50.1007
Polarizability
20.314272
Polar Surface Area
54.45
Rotatable Bonds
1
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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