Molecule

ID:27079

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClN₃OS
Molecular Mass
227.67074
Exact Mass
226.99201051
Charge
0
InChI
InChI=1S/C8H6ClN3OS/c9-4-8(13)10-5-1-2-6-7(3-5)12-14-11-6/h1-3H,4H2,(H,10,13)
InChIKey
SZNNYMQTOGKOMZ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc2c(c1)nsn2
Isomeric Smiles
c12c(nsn2)ccc(c1)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
12.970212
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8919289
LogD (pH = 7.4)
1.891928
Log P
1.891929
Molar Refractivity
56.1566
Polarizability
21.549692
Polar Surface Area
54.88
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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