Molecule

ID:18174

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₂S
Molecular Mass
284.76182
Exact Mass
284.03862635
Charge
0
InChI
InChI=1S/C12H12N2O2S.ClH/c13-12-14-9(7-17-12)8-2-3-10-11(6-8)16-5-1-4-15-10;/h2-3,6-7H,1,4-5H2,(H2,13,14);1H
InChIKey
XISMALZYGLQSJR-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccc2c(c1)OCCCO2.Cl
Isomeric Smiles
n1c(csc1N)c1cc2c(OCCCO2)cc1.Cl
Calculated Properties
JChem
Acid pKa
16.701986
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0781398
LogD (pH = 7.4)
2.0933332
Log P
2.0935307
Molar Refractivity
66.0271
Polarizability
26.326134
Polar Surface Area
57.37
Rotatable Bonds
1
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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