Molecule

ID:55452

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₂S
Molecular Mass
284.76182
Exact Mass
284.03862635
Charge
0
InChI
InChI=1S/C12H12N2O2S.ClH/c1-2-9-5-8(3-4-13-9)12-14-10(7-17-12)6-11(15)16;/h3-5,7H,2,6H2,1H3,(H,15,16);1H
InChIKey
RWRGHGMERFRKRJ-UHFFFAOYSA-N
Canonic Smiles
CCc1nccc(c1)c1scc(n1)CC(=O)O.Cl
Isomeric Smiles
c1c(nccc1c1scc(n1)CC(=O)O)CC.Cl
Calculated Properties
JChem
Acid pKa
4.3546085
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.91627216
LogD (pH = 7.4)
-0.77310383
Log P
1.8094913
Molar Refractivity
74.3651
Polarizability
25.300755
Polar Surface Area
63.08
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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