Molecule

ID:44297

General Information
Structure
MolImage
Molecular Formula
C₉H₅Cl₂NOS
Molecular Mass
246.1131
Exact Mass
244.94689015
Charge
0
InChI
InChI=1S/C9H5Cl2NOS/c10-6-1-2-7(8(11)3-6)9(13)4-14-5-12/h1-3H,4H2
InChIKey
XYNNFKLKIQXPHS-UHFFFAOYSA-N
Canonic Smiles
N#CSCC(=O)c1ccc(cc1Cl)Cl
Isomeric Smiles
c1(c(cc(cc1)Cl)Cl)C(=O)CSC#N
Calculated Properties
JChem
Acid pKa
12.884434
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.02174
LogD (pH = 7.4)
3.0217385
Log P
3.02174
Molar Refractivity
59.6571
Polarizability
22.689167
Polar Surface Area
40.86
Rotatable Bonds
3
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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