Molecule

ID:58040

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₂S
Molecular Mass
229.68332
Exact Mass
228.99642718
Charge
0
InChI
InChI=1S/C9H8ClNO2S/c1-12-8-4-7(11-5-14)9(13-2)3-6(8)10/h3-4H,1-2H3
InChIKey
BQNKXQJYPPPUCN-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cc(OC)c(cc1OC)Cl
Isomeric Smiles
C(=Nc1cc(c(cc1OC)Cl)OC)=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.283773
LogD (pH = 7.4)
3.2837732
Log P
3.2837732
Molar Refractivity
60.8521
Polarizability
22.965582
Polar Surface Area
30.82
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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