Molecule

ID:27852

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClN₃OS
Molecular Mass
281.76118
Exact Mass
281.0389607
Charge
0
InChI
InChI=1S/C12H12ClN3OS/c1-3-6-16-11(14-15-12(16)18)9-7-8(13)4-5-10(9)17-2/h3-5,7H,1,6H2,2H3,(H,15,18)
InChIKey
LXQKOJKJTSRPSW-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1cc(Cl)ccc1OC
Isomeric Smiles
c1(n(c(nn1)S)CC=C)c1c(ccc(c1)Cl)OC
Calculated Properties
JChem
Acid pKa
7.4917607
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0935805
LogD (pH = 7.4)
2.8532622
Log P
3.0978508
Molar Refractivity
87.1411
Polarizability
29.267824
Polar Surface Area
39.94
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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