Molecule

ID:27869

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃OS
Molecular Mass
269.75048
Exact Mass
269.0389607
Charge
0
InChI
InChI=1S/C11H12ClN3OS/c1-2-15-10(13-14-11(15)17)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,14,17)
InChIKey
STSBDYRUSUGXLS-UHFFFAOYSA-N
Canonic Smiles
CCn1c(COc2ccc(cc2)Cl)nnc1S
Isomeric Smiles
n1(c(nnc1COc1ccc(Cl)cc1)S)CC
Calculated Properties
JChem
Acid pKa
7.2429833
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4887729
LogD (pH = 7.4)
2.13244
Log P
2.4962783
Molar Refractivity
71.565
Polarizability
26.93331
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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