Molecule

ID:84491

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂N₄S
Molecular Mass
275.15762
Exact Mass
273.98467264
Charge
0
InChI
InChI=1S/C9H8Cl2N4S/c1-16-9(14-5-12)13-4-6-2-7(10)15-8(11)3-6/h2-3H,4H2,1H3,(H,13,14)
InChIKey
QEQDAMALHKKMDQ-UHFFFAOYSA-N
Canonic Smiles
CS/C(=N\C#N)/NCc1cc(Cl)nc(c1)Cl
Isomeric Smiles
N(=C(\NCc1cc(nc(c1)Cl)Cl)/SC)/C#N
Calculated Properties
JChem
Acid pKa
18.773233
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.050298
LogD (pH = 7.4)
3.0505042
Log P
3.0505068
Molar Refractivity
69.3825
Polarizability
25.549677
Polar Surface Area
61.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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