Molecule

ID:54740

General Information
Structure
MolImage
Molecular Formula
C₉H₉NOS
Molecular Mass
179.23886
Exact Mass
179.04048491
Charge
0
InChI
InChI=1S/C9H9NOS/c1-5-3-6(2)10-9-8(5)7(11)4-12-9/h3H,4H2,1-2H3
InChIKey
UNQPXCPQBYBKCL-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(n1)SCC2=O
Isomeric Smiles
c12c(c(cc(n1)C)C)C(=O)CS2
Calculated Properties
JChem
Acid pKa
6.250725
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4496479
LogD (pH = 7.4)
0.36248174
Log P
1.5706823
Molar Refractivity
50.5975
Polarizability
19.030325
Polar Surface Area
29.96
Rotatable Bonds
0
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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