Molecule

ID:118553

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₂S
Molecular Mass
284.76182
Exact Mass
284.03862635
Charge
0
InChI
InChI=1S/C12H13ClN2O2S/c1-9-12(18(13,16)17)10(2)15(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKey
RAPGSKRVLRMHSN-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1S(=O)(=O)Cl)C)Cc1ccccc1
Isomeric Smiles
c1(S(=O)(=O)Cl)c(n(nc1C)Cc1ccccc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4027128
LogD (pH = 7.4)
2.4028122
Log P
2.4028134
Molar Refractivity
83.5094
Polarizability
28.091
Polar Surface Area
51.96
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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