Molecule

ID:52227

General Information
Structure
Molecular Formula
C₇H₅Cl₂NS
Molecular Mass
206.0923
Exact Mass
204.95197553
Charge
0
InChI
InChI=1S/C7H5Cl2NS/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H2,10,11)
InChIKey
PRRMJTDPKZBCCQ-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1cccc(c1Cl)Cl
Isomeric Smiles
C(=S)(c1c(c(ccc1)Cl)Cl)N
Calculated Properties
JChem
Acid pKa
10.731815
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.9218473
LogD (pH = 7.4)
2.9220254
Log P
2.921845
Molar Refractivity
52.7369
Polarizability
20.315968
Polar Surface Area
26.02
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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