Molecule

ID:16546

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃OS
Molecular Mass
241.69732
Exact Mass
241.00766057
Charge
0
InChI
InChI=1S/C9H8ClN3OS/c1-5-2-3-6-9(13-15-12-6)8(5)11-7(14)4-10/h2-3H,4H2,1H3,(H,11,14)
InChIKey
PZFSOXXVENMMMU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1NC(=O)CCl)nsn2
Isomeric Smiles
c12c(c(ccc1nsn2)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
11.547787
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.40535
LogD (pH = 7.4)
2.4053211
Log P
2.4053504
Molar Refractivity
61.1978
Polarizability
23.304821
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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