Molecule
ID:66626
General Information
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c10-7-1-3-8(4-2-7)12-9-11-5-6-13-9/h1-6H,10H2
InChIKey
YKEZUUNVYCTDRU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)Oc1nccs1
Isomeric Smiles
Nc1ccc(cc1)Oc1sccn1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9798795
LogD (pH = 7.4)
1.9875511
Log P
1.9876498
Molar Refractivity
51.6809
Polarizability
19.596031
Polar Surface Area
48.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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