Molecule

ID:27941

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃OS
Molecular Mass
269.75048
Exact Mass
269.0389607
Charge
0
InChI
InChI=1S/C11H12ClN3OS/c1-7-3-4-8(12)9(5-7)16-6-10-13-14-11(17)15(10)2/h3-5H,6H2,1-2H3,(H,14,17)
InChIKey
VHJNWDUKNFYIFD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)OCc1nnc(n1C)S)Cl
Isomeric Smiles
n1(c(nnc1COc1c(ccc(c1)C)Cl)S)C
Calculated Properties
JChem
Acid pKa
7.2679477
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6457996
LogD (pH = 7.4)
2.3023534
Log P
2.6528916
Molar Refractivity
71.8576
Polarizability
26.881853
Polar Surface Area
39.94
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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