Molecule

ID:115193

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂OS
Molecular Mass
254.73584
Exact Mass
254.02806166
Charge
0
InChI
InChI=1S/C11H11ClN2OS/c12-9-3-1-8(2-4-9)6-14-10(7-15)5-13-11(14)16/h1-5,15H,6-7H2,(H,13,16)
InChIKey
NPLFBOPCFNSVDK-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(n1Cc1ccc(cc1)Cl)S
Isomeric Smiles
n1(c(ncc1CO)S)Cc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
7.528782
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2465448
LogD (pH = 7.4)
2.1059868
Log P
2.337078
Molar Refractivity
67.5034
Polarizability
25.891582
Polar Surface Area
38.05
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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