Molecule

ID:74513

General Information
Structure
MolImage
Molecular Formula
C₉H₆OS
Molecular Mass
162.20834
Exact Mass
162.01393581
Charge
0
InChI
InChI=1S/C9H6OS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H
InChIKey
QHHRWAPVYHRAJA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)ccs2
Isomeric Smiles
s1ccc2c1ccc(c2)C=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.561773
LogD (pH = 7.4)
2.561773
Log P
2.561773
Molar Refractivity
45.9821
Polarizability
18.397764
Polar Surface Area
17.07
Rotatable Bonds
1
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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