Molecule

ID:27871

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃OS
Molecular Mass
269.75048
Exact Mass
269.0389607
Charge
0
InChI
InChI=1S/C11H12ClN3OS/c1-7-5-8(12)3-4-9(7)16-6-10-13-14-11(17)15(10)2/h3-5H,6H2,1-2H3,(H,14,17)
InChIKey
ZFIDHFSYPWDWLK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C)OCc1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1COc1c(cc(cc1)Cl)C)S)C
Calculated Properties
JChem
Acid pKa
7.2718067
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6458616
LogD (pH = 7.4)
2.304384
Log P
2.6528916
Molar Refractivity
71.8576
Polarizability
26.859978
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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