Molecule

ID:73672

General Information
Structure
Molecular Formula
C₇H₃ClN₂OS
Molecular Mass
198.62952
Exact Mass
197.96546141
Charge
0
InChI
InChI=1S/C7H3ClN2OS/c8-7(11)4-1-2-6-5(3-4)9-10-12-6/h1-3H
InChIKey
VOSTUOLSYXVSND-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1ccc2c(c1)nns2
Isomeric Smiles
n1nc2c(ccc(c2)C(=O)Cl)s1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.234329
LogD (pH = 7.4)
2.2343292
Log P
2.2343292
Molar Refractivity
47.333
Polarizability
18.58448
Polar Surface Area
42.85
Rotatable Bonds
1
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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