Molecule

ID:58930

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₂N₄S
Molecular Mass
261.13104
Exact Mass
259.96902257
Charge
0
InChI
InChI=1S/C8H6Cl2N4S/c9-5-3-1-2-4(6(5)10)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
InChIKey
WBSPBVJWSKEJRU-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1Cl)c1nnc(n1N)S
Isomeric Smiles
n1nc(n(c1c1c(c(ccc1)Cl)Cl)N)S
Calculated Properties
JChem
Acid pKa
6.8978057
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9226134
LogD (pH = 7.4)
1.3669153
Log P
1.9390419
Molar Refractivity
77.3181
Polarizability
24.578684
Polar Surface Area
56.73
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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