Molecule

ID:83429

General Information
Structure
MolImage
Molecular Formula
C₆H₆OS
Molecular Mass
126.17624
Exact Mass
126.01393581
Charge
0
InChI
InChI=1S/C6H6OS/c1-5-6(4-7)2-3-8-5/h2-4H,1H3
InChIKey
NSYHYZOBGJOIMD-UHFFFAOYSA-N
Canonic Smiles
Cc1sccc1C=O
Isomeric Smiles
s1ccc(c1C)C=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.112051
LogD (pH = 7.4)
2.112051
Log P
2.112051
Molar Refractivity
34.8041
Polarizability
12.66092
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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