Molecule

ID:12629

General Information
Structure
MolImage
Molecular Formula
C₉H₉NOS
Molecular Mass
179.23886
Exact Mass
179.04048491
Charge
0
InChI
InChI=1S/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H3
InChIKey
REEKOMRZYJXXNR-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)N=C=S
Isomeric Smiles
c1c(ccc(c1)OCC)N=C=S
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1942053
LogD (pH = 7.4)
3.1942077
Log P
3.1942077
Molar Refractivity
54.3327
Polarizability
20.39035
Polar Surface Area
21.59
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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