Molecule

ID:85237

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃S
Molecular Mass
199.66064
Exact Mass
198.99709589
Charge
0
InChI
InChI=1S/C7H6ClN3S/c1-4-10-6(8)5(3-9)7(11-4)12-2/h1-2H3
InChIKey
FCAZUZBAZMYJPW-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(C)nc(c1C#N)Cl
Isomeric Smiles
n1c(nc(c(c1SC)C#N)Cl)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5498843
LogD (pH = 7.4)
2.5498848
Log P
2.5498848
Molar Refractivity
52.0068
Polarizability
19.046444
Polar Surface Area
49.57
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
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Molecule Details
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References
Bioactivity
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