Molecule

ID:77604

General Information
Structure
MolImage
Molecular Formula
C₉H₇NOS
Molecular Mass
177.22298
Exact Mass
177.02483485
Charge
0
InChI
InChI=1S/C9H7NOS/c1-7(11)8-3-2-4-9(5-8)10-6-12/h2-5H,1H3
InChIKey
RGANVWCPAAIVNN-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cccc(c1)C(=O)C
Isomeric Smiles
O=C(c1cccc(c1)N=C=S)C
Calculated Properties
JChem
Acid pKa
15.880287
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5527177
LogD (pH = 7.4)
2.5527186
Log P
2.5527186
Molar Refractivity
53.5237
Polarizability
19.761965
Polar Surface Area
29.43
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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