Molecule

ID:52217

General Information
Structure
MolImage
Molecular Formula
C₇H₅Cl₃N₂S
Molecular Mass
255.552
Exact Mass
253.92390221
Charge
0
InChI
InChI=1S/C7H5Cl3N2S/c8-3-1-5(10)6(2-4(3)9)12-7(11)13/h1-2H,(H3,11,12,13)
InChIKey
MEDSQLVNGCCGMI-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1cc(Cl)c(cc1Cl)Cl
Isomeric Smiles
N(C(=S)N)c1c(cc(c(c1)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.099537
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
3.5793102
LogD (pH = 7.4)
3.571257
Log P
3.5794144
Molar Refractivity
62.003
Polarizability
23.588753
Polar Surface Area
38.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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