Molecule

ID:27870

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃OS
Molecular Mass
281.76118
Exact Mass
281.0389607
Charge
0
InChI
InChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,15,18)
InChIKey
DGUCHXFAQSKIJN-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(COc2ccc(cc2)Cl)nnc1S
Isomeric Smiles
n1(c(nnc1COc1ccc(Cl)cc1)S)CC=C
Calculated Properties
JChem
Acid pKa
7.28819
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8639498
LogD (pH = 7.4)
2.5307572
Log P
2.8707201
Molar Refractivity
75.9791
Polarizability
28.598797
Polar Surface Area
39.94
Rotatable Bonds
5
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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