Molecule

ID:18356

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂OS
Molecular Mass
240.70926
Exact Mass
240.0124116
Charge
0
InChI
InChI=1S/C10H9ClN2OS/c1-14-9-3-2-6(11)4-7(9)8-5-15-10(12)13-8/h2-5H,1H3,(H2,12,13)
InChIKey
AGQWSHSVUYUBQR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1csc(n1)N)Cl
Isomeric Smiles
c1(nc(sc1)N)c1c(ccc(c1)Cl)OC
Calculated Properties
JChem
Acid pKa
16.638765
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9544356
LogD (pH = 7.4)
2.9666536
Log P
2.9668117
Molar Refractivity
61.4723
Polarizability
24.569046
Polar Surface Area
48.14
Rotatable Bonds
2
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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