Molecule

ID:55769

General Information
Structure
MolImage
Molecular Formula
C₆H₉ClN₂S
Molecular Mass
176.66706
Exact Mass
176.01749698
Charge
0
InChI
InChI=1S/C6H8N2S.ClH/c7-6(8)4-5-2-1-3-9-5;/h1-3H,4H2,(H3,7,8);1H
InChIKey
HSLBDBXGRIKBMV-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Cc1cccs1.Cl
Isomeric Smiles
C(c1sccc1)C(=N)N.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.6286453
LogD (pH = 7.4)
-1.6245513
Log P
0.78676105
Molar Refractivity
48.6718
Polarizability
14.529362
Polar Surface Area
49.87
Rotatable Bonds
2
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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