Molecule

ID:101208

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NOS
Molecular Mass
191.24956
Exact Mass
191.04048491
Charge
0
InChI
InChI=1S/C10H9NOS/c12-7-8-2-1-3-9(6-8)10-11-4-5-13-10/h1-6,12H,7H2
InChIKey
VDFDKGHCZKGOLZ-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)c1nccs1
Isomeric Smiles
c1(nccs1)c1cc(CO)ccc1
Calculated Properties
JChem
Acid pKa
14.863162
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8889441
LogD (pH = 7.4)
1.8894526
Log P
1.8894591
Molar Refractivity
63.1839
Polarizability
20.828949
Polar Surface Area
33.12
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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