Molecule

ID:33315

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂S
Molecular Mass
184.646
Exact Mass
183.98619685
Charge
0
InChI
InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
InChIKey
ZZIHEYOZBRPWMB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)[nH]c(n2)S
Isomeric Smiles
c1(nc2c([nH]1)cc(cc2)Cl)S
Calculated Properties
JChem
Acid pKa
7.423363
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.6153483
LogD (pH = 7.4)
2.366294
Log P
2.6410058
Molar Refractivity
47.2564
Polarizability
19.569784
Polar Surface Area
28.68
Rotatable Bonds
0
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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