Molecule

ID:26695

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂N₂S
Molecular Mass
245.12834
Exact Mass
243.96287456
Charge
0
InChI
InChI=1S/C9H6Cl2N2S/c10-5-1-2-7(11)6(3-5)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
InChIKey
GJYLSGQCBJHXEA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)c1csc(n1)N)Cl
Isomeric Smiles
c1(nc(sc1)N)c1c(ccc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
16.656544
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.715151
LogD (pH = 7.4)
3.7283566
Log P
3.7285278
Molar Refractivity
59.8139
Polarizability
23.946568
Polar Surface Area
38.91
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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