Molecule

ID:80718

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c12-6-8-9(10-11-13-8)7-4-2-1-3-5-7/h1-5,12H,6H2
InChIKey
CCCGCSZUTJHLFD-UHFFFAOYSA-N
Canonic Smiles
OCc1snnc1c1ccccc1
Isomeric Smiles
n1nc(c(s1)CO)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.634788
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9601485
LogD (pH = 7.4)
1.9601486
Log P
1.9601488
Molar Refractivity
51.7202
Polarizability
20.6634
Polar Surface Area
46.01
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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