Molecule

ID:28037

General Information
Structure
Molecular Formula
C₁₁H₁₂ClN₃OS
Molecular Mass
269.75048
Exact Mass
269.0389607
Charge
0
InChI
InChI=1S/C11H12ClN3OS/c1-7(10-13-14-11(17)15(10)2)16-9-6-4-3-5-8(9)12/h3-7H,1-2H3,(H,14,17)
InChIKey
POHYALIYKUTVNP-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnc(n1C)S)Oc1ccccc1Cl
Isomeric Smiles
n1(c(nnc1S)C(Oc1c(Cl)cccc1)C)C
Calculated Properties
JChem
Acid pKa
7.2466326
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7007926
LogD (pH = 7.4)
2.346358
Log P
2.7082345
Molar Refractivity
71.3103
Polarizability
26.959126
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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