Molecule

ID:123714

General Information
Structure
Molecular Formula
C₉H₇Cl₂NO₂S
Molecular Mass
264.12838
Exact Mass
262.95745483
Charge
0
InChI
InChI=1S/C9H7Cl2NO2S/c10-8-3-2-7(6-9(8)11)15(13,14)5-1-4-12/h2-3,6H,1,5H2
InChIKey
XTFPHDYUFCETPN-UHFFFAOYSA-N
Canonic Smiles
N#CCCS(=O)(=O)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)Cl)Cl)CCC#N
Calculated Properties
JChem
Acid pKa
17.987944
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9467778
LogD (pH = 7.4)
1.9467778
Log P
1.9467778
Molar Refractivity
59.3515
Polarizability
23.746862
Polar Surface Area
57.93
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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