Molecule

ID:73373

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇ClN₂O₂S
Molecular Mass
278.71418
Exact Mass
277.99167615
Charge
0
InChI
InChI=1S/C12H7ClN2O2S/c13-10-2-4-11(5-3-10)18(16,17)12-6-1-9(7-14)8-15-12/h1-6,8H
InChIKey
PBEMMEFUEONHDJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1)S(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(c1ncc(cc1)C#N)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7650065
LogD (pH = 7.4)
2.7650065
Log P
2.7650065
Molar Refractivity
68.2732
Polarizability
27.235695
Polar Surface Area
70.82
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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