Molecule
ID:42076
General Information
Molecular Formula
C₇H₅ClN₂S
Molecular Mass
184.646
Exact Mass
183.98619685
Charge
0
InChI
InChI=1S/C7H5ClN2S/c8-5-2-4-11-7(5)6-1-3-9-10-6/h1-4H,(H,9,10)
InChIKey
HWXAHRPTUBINPQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccsc1c1ccn[nH]1
Isomeric Smiles
c1(c2[nH]ncc2)c(ccs1)Cl
Calculated Properties
JChem
Acid pKa
12.795245
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2257962
LogD (pH = 7.4)
2.2258465
Log P
2.225849
Molar Refractivity
46.4538
Polarizability
18.631353
Polar Surface Area
28.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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