Molecule

ID:77478

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c12-6-7-4-10-9(11-5-7)8-2-1-3-13-8/h1-5,12H,6H2
InChIKey
VPBKFPNQGGDRPA-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(nc1)c1cccs1
Isomeric Smiles
n1c(ncc(c1)CO)c1cccs1
Calculated Properties
JChem
Acid pKa
14.365553
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.276859
LogD (pH = 7.4)
1.2768614
Log P
1.2768614
Molar Refractivity
61.8392
Polarizability
19.945675
Polar Surface Area
46.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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