Molecule

ID:81084

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇Cl₂NO₃S
Molecular Mass
328.17058
Exact Mass
326.95236945
Charge
0
InChI
InChI=1S/C13H7Cl2NO3S/c14-12-2-1-3-13(11(12)8-16)19-9-4-6-10(7-5-9)20(15,17)18/h1-7H
InChIKey
SCSJREMEEIARHE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cccc1Cl)Oc1ccc(cc1)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Oc1c(c(ccc1)Cl)C#N)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.879977
LogD (pH = 7.4)
3.879977
Log P
3.879977
Molar Refractivity
77.0194
Polarizability
30.491575
Polar Surface Area
67.16
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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