Molecule

ID:101486

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NOS
Molecular Mass
191.24956
Exact Mass
191.04048491
Charge
0
InChI
InChI=1S/C10H9NOS/c12-7-9-1-2-10(13-9)8-3-5-11-6-4-8/h1-6,12H,7H2
InChIKey
GDGUQNXUEMPEKM-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(s1)c1ccncc1
Isomeric Smiles
c1(sc(cc1)CO)c1ccncc1
Calculated Properties
JChem
Acid pKa
14.465128
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5217929
LogD (pH = 7.4)
1.544734
Log P
1.5450364
Molar Refractivity
52.5272
Polarizability
21.497358
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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