Molecule

ID:31228

General Information
Structure
Molecular Formula
C₁₂H₁₁ClN₂O₂S
Molecular Mass
282.74594
Exact Mass
282.02297628
Charge
0
InChI
InChI=1S/C12H11ClN2O2S/c1-14-12-15-11(9(18-12)6-10(16)17)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKey
CLEOENHXLJXIBB-UHFFFAOYSA-N
Canonic Smiles
CNc1sc(c(n1)c1ccc(cc1)Cl)CC(=O)O
Isomeric Smiles
c1(c(nc(s1)NC)c1ccc(cc1)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.570336
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2038515
LogD (pH = 7.4)
0.43209288
Log P
3.0628316
Molar Refractivity
71.5942
Polarizability
28.111425
Polar Surface Area
62.22
Rotatable Bonds
4
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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