Molecule

ID:41198

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂S
Molecular Mass
184.646
Exact Mass
183.98619685
Charge
0
InChI
InChI=1S/C7H5ClN2S/c8-7-2-1-6(11-7)5-3-4-9-10-5/h1-4H,(H,9,10)
InChIKey
KOXDQMFQOLBKIQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(s1)c1ccn[nH]1
Isomeric Smiles
c1(sc(cc1)Cl)c1[nH]ncc1
Calculated Properties
JChem
Acid pKa
12.969472
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3917737
LogD (pH = 7.4)
2.3918428
Log P
2.391845
Molar Refractivity
45.6137
Polarizability
18.664244
Polar Surface Area
28.68
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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