Molecule

ID:57722

General Information
Structure
Molecular Formula
C₈H₅ClN₂OS
Molecular Mass
212.6561
Exact Mass
211.98111147
Charge
0
InChI
InChI=1S/C8H5ClN2OS/c9-6-3-1-5(2-4-6)7-10-11-8(13)12-7/h1-4H,(H,11,13)
InChIKey
MUFWSGAENICYQA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nnc(o1)S
Isomeric Smiles
o1c(nnc1S)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
6.602987
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3292632
LogD (pH = 7.4)
1.5912534
Log P
2.3609576
Molar Refractivity
64.3731
Polarizability
20.692898
Polar Surface Area
38.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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