Molecule

ID:71858

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂N₄OS
Molecular Mass
291.15702
Exact Mass
289.97958726
Charge
0
InChI
InChI=1S/C9H8Cl2N4OS/c10-5-1-2-7(6(11)3-5)16-4-8-13-14-9(17)15(8)12/h1-3H,4,12H2,(H,14,17)
InChIKey
QESGKBGZPADFHW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)OCc1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1COc1c(cc(cc1)Cl)Cl)S)N
Calculated Properties
JChem
Acid pKa
6.6823487
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5276337
LogD (pH = 7.4)
0.83805746
Log P
1.55424
Molar Refractivity
72.6193
Polarizability
26.46474
Polar Surface Area
65.96
Rotatable Bonds
3
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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