Molecule

ID:74005

General Information
Structure
MolImage
Molecular Formula
C₉H₉NOS
Molecular Mass
179.23886
Exact Mass
179.04048491
Charge
0
InChI
InChI=1S/C9H9NOS/c10-9(12)7-1-2-8-6(5-7)3-4-11-8/h1-2,5H,3-4H2,(H2,10,12)
InChIKey
SOAROQIQNPHLJX-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ccc2c(c1)CCO2
Isomeric Smiles
O1CCc2c1ccc(c2)C(=S)N
Calculated Properties
JChem
Acid pKa
12.736581
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.595973
LogD (pH = 7.4)
1.5959747
Log P
1.5959729
Molar Refractivity
52.9001
Polarizability
20.08548
Polar Surface Area
35.25
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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