Molecule

ID:13969

General Information
Structure
MolImage
Molecular Formula
C₅H₅Cl₃N₂S
Molecular Mass
231.5306
Exact Mass
229.92390221
Charge
0
InChI
InChI=1S/C5H4Cl2N2S.ClH/c6-4(7)1-3-2-10-5(8)9-3;/h1-2H,(H2,8,9);1H
InChIKey
TWPUVXLERDBUFS-UHFFFAOYSA-N
Canonic Smiles
ClC(=Cc1csc(n1)N)Cl.Cl
Isomeric Smiles
c1(nc(sc1)N)C=C(Cl)Cl.Cl
Calculated Properties
JChem
Acid pKa
16.693039
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.193314
LogD (pH = 7.4)
2.211813
Log P
2.2120543
Molar Refractivity
55.0789
Polarizability
16.59645
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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