Molecule

ID:32049

General Information
Structure
Molecular Formula
C₈H₉Cl₃N₂S
Molecular Mass
271.59446
Exact Mass
269.95520234
Charge
0
InChI
InChI=1S/C8H8Cl2N2S.ClH/c9-6-2-1-5(7(10)3-6)4-12-8(11)13;/h1-3H,4H2,(H3,11,12,13);1H
InChIKey
XQQQQSWPYSTFNH-UHFFFAOYSA-N
Canonic Smiles
NC(=S)NCc1ccc(cc1Cl)Cl.Cl
Isomeric Smiles
c1c(cc(c(c1)CNC(=S)N)Cl)Cl.Cl
Calculated Properties
JChem
Acid pKa
13.087314
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.6822731
LogD (pH = 7.4)
2.6822722
Log P
2.6822743
Molar Refractivity
60.2524
Polarizability
23.463488
Polar Surface Area
38.05
Rotatable Bonds
2
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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