Molecule

ID:116193

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂OS
Molecular Mass
212.6561
Exact Mass
211.98111147
Charge
0
InChI
InChI=1S/C8H5ClN2OS/c9-6-3-1-2-5(4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
InChIKey
NGUFILSIVAEODZ-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1nnc(o1)S
Isomeric Smiles
o1c(nnc1S)c1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
6.610516
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3297873
LogD (pH = 7.4)
1.596317
Log P
2.3609576
Molar Refractivity
64.3731
Polarizability
20.690544
Polar Surface Area
38.92
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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