Molecule

ID:87821

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₂N₄S
Molecular Mass
261.13104
Exact Mass
259.96902257
Charge
0
InChI
InChI=1S/C8H6Cl2N4S/c9-5-2-1-4(3-6(5)10)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
InChIKey
SNNYHFXICBEZEK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1Cl)c1nnc(n1N)S
Isomeric Smiles
n1c(c2cc(c(cc2)Cl)Cl)n(c(n1)S)N
Calculated Properties
JChem
Acid pKa
6.8782325
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.921868
LogD (pH = 7.4)
1.3540729
Log P
1.9390419
Molar Refractivity
77.3181
Polarizability
24.564602
Polar Surface Area
56.73
Rotatable Bonds
1
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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