Molecule

ID:56175

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃O₂S
Molecular Mass
297.76058
Exact Mass
297.03387532
Charge
0
InChI
InChI=1S/C12H12ClN3O2S/c1-2-8-3-4-9(7-11(8)19(14,17)18)10-5-6-12(13)16-15-10/h3-7H,2H2,1H3,(H2,14,17,18)
InChIKey
VAZYJDIDJLSDLW-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1S(=O)(=O)N)c1ccc(nn1)Cl
Isomeric Smiles
c1c(c(ccc1c1ccc(Cl)nn1)CC)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
10.214768
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.197112
LogD (pH = 7.4)
2.196533
Log P
2.1971219
Molar Refractivity
76.1948
Polarizability
30.331902
Polar Surface Area
85.94
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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