Molecule

ID:77608

General Information
Structure
MolImage
Molecular Formula
C₇H₃Cl₂N₃OS
Molecular Mass
248.08922
Exact Mass
246.93738809
Charge
0
InChI
InChI=1S/C7H3Cl2N3OS/c8-4-1-3(2-5(9)10-4)6-11-12-7(14)13-6/h1-2H,(H,12,14)
InChIKey
DGCWSYQIRJNUBJ-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)c1nnc(o1)S
Isomeric Smiles
n1c(oc(n1)c1cc(nc(c1)Cl)Cl)S
Calculated Properties
JChem
Acid pKa
6.0152607
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.076912
LogD (pH = 7.4)
1.0661715
Log P
2.1876843
Molar Refractivity
69.1436
Polarizability
21.913164
Polar Surface Area
51.81
Rotatable Bonds
1
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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