Molecule

ID:52216

General Information
Structure
MolImage
Molecular Formula
C₇H₆Cl₃N₃S
Molecular Mass
270.56664
Exact Mass
268.93480125
Charge
0
InChI
InChI=1S/C7H6Cl3N3S/c8-3-1-4(9)6(5(10)2-3)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
InChIKey
IPEREKAJLQANCE-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1c(Cl)cc(cc1Cl)Cl
Isomeric Smiles
NNC(=S)Nc1c(cc(cc1Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.064218
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
3.276503
LogD (pH = 7.4)
3.2740178
Log P
3.2829385
Molar Refractivity
66.4871
Polarizability
25.016064
Polar Surface Area
50.08
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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