Molecule

ID:86652

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₂S
Molecular Mass
268.71936
Exact Mass
268.00732622
Charge
0
InChI
InChI=1S/C11H9ClN2O2S/c1-2-16-11(15)7-6-13-10(14-9(7)12)8-4-3-5-17-8/h3-6H,2H2,1H3
InChIKey
HOWISTVCYDJBMO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(nc1Cl)c1cccs1
Isomeric Smiles
n1c(nc(c(c1)C(=O)OCC)Cl)c1cccs1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.300534
LogD (pH = 7.4)
3.3005342
Log P
3.3005342
Molar Refractivity
77.6633
Polarizability
25.777191
Polar Surface Area
52.08
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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