Molecule

ID:26255

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂N₂S
Molecular Mass
245.12834
Exact Mass
243.96287456
Charge
0
InChI
InChI=1S/C9H6Cl2N2S/c10-5-1-2-6(7(11)3-5)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
InChIKey
APJACVDBTHESJL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1csc(n1)N
Isomeric Smiles
n1c(c2c(cc(cc2)Cl)Cl)csc1N
Calculated Properties
JChem
Acid pKa
16.661654
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.714999
LogD (pH = 7.4)
3.7283545
Log P
3.7285278
Molar Refractivity
59.8139
Polarizability
23.951365
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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