Molecule

ID:40767

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c1-6-8(12)11-9(13-6)7-4-2-3-5-10-7/h2-5,12H,1H3
InChIKey
KCYZXXZSLRXNOP-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(sc1C)c1ccccn1
Isomeric Smiles
n1c(sc(c1O)C)c1ncccc1
Calculated Properties
JChem
Acid pKa
10.22225
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7617269
LogD (pH = 7.4)
2.7611024
Log P
2.7617397
Molar Refractivity
61.1898
Polarizability
19.862696
Polar Surface Area
46.01
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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