Molecule

ID:77607

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂N₂OS
Molecular Mass
261.12774
Exact Mass
259.95778918
Charge
0
InChI
InChI=1S/C9H6Cl2N2OS/c10-6-2-1-5(3-7(6)11)4-8-12-13-9(15)14-8/h1-3H,4H2,(H,13,15)
InChIKey
CBYCRFATPPEVBH-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(o1)Cc1ccc(c(c1)Cl)Cl
Isomeric Smiles
n1c(oc(n1)Cc1ccc(c(c1)Cl)Cl)S
Calculated Properties
JChem
Acid pKa
6.130107
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.809991
LogD (pH = 7.4)
1.8348743
Log P
2.8976367
Molar Refractivity
63.2389
Polarizability
23.747963
Polar Surface Area
38.92
Rotatable Bonds
2
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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