Molecule

ID:76448

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClN₂OS
Molecular Mass
224.6668
Exact Mass
223.98111147
Charge
0
InChI
InChI=1S/C9H5ClN2OS/c10-9(13)8-7(11-12-14-8)6-4-2-1-3-5-6/h1-5H
InChIKey
XJSOHHRUTCSLKU-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1snnc1c1ccccc1
Isomeric Smiles
n1nc(c(s1)C(=O)Cl)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.918411
LogD (pH = 7.4)
2.918411
Log P
2.918411
Molar Refractivity
56.019
Polarizability
22.00287
Polar Surface Area
42.85
Rotatable Bonds
2
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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