Molecule

ID:12710

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂OS
Molecular Mass
192.23762
Exact Mass
192.03573389
Charge
0
InChI
InChI=1S/C9H8N2OS/c10-9-11-7(5-13-9)6-3-1-2-4-8(6)12/h1-5,12H,(H2,10,11)
InChIKey
QCWXFHZAXVHMHQ-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccccc1O
Isomeric Smiles
c1(nc(sc1)N)c1ccccc1O
Calculated Properties
JChem
Acid pKa
9.084717
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2041936
LogD (pH = 7.4)
2.2078714
Log P
2.216873
Molar Refractivity
52.1852
Polarizability
20.785118
Polar Surface Area
59.14
Rotatable Bonds
1
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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