Molecule

ID:113450

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂S
Molecular Mass
208.23702
Exact Mass
208.03064851
Charge
0
InChI
InChI=1S/C9H8N2O2S/c12-7-3-1-6(2-4-7)10-9-11-8(13)5-14-9/h1-4,12H,5H2,(H,10,11,13)
InChIKey
QCHXTRSZKFRYJX-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC(=N1)Nc1ccc(cc1)O
Isomeric Smiles
N1=C(SCC1=O)Nc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
3.8841422
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.382125
LogD (pH = 7.4)
-1.558296
Log P
1.2204732
Molar Refractivity
55.8327
Polarizability
20.779278
Polar Surface Area
61.69
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
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Molecule Details
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References
Bioactivity
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