Molecule

ID:80503

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NOS
Molecular Mass
191.24956
Exact Mass
191.04048491
Charge
0
InChI
InChI=1S/C10H9NOS/c12-7-8-4-5-10(13-8)9-3-1-2-6-11-9/h1-6,12H,7H2
InChIKey
NDGGWUSDQZLQCA-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(s1)c1ccccn1
Isomeric Smiles
s1c(ccc1CO)c1ccccn1
Calculated Properties
JChem
Acid pKa
14.333372
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9281628
LogD (pH = 7.4)
1.9308523
Log P
1.9308867
Molar Refractivity
52.1552
Polarizability
21.50747
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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