Molecule

ID:57442

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂S
Molecular Mass
220.24772
Exact Mass
220.03064851
Charge
0
InChI
InChI=1S/C10H8N2O2S/c13-7-3-1-6(2-4-7)8-5-9(14)12-10(15)11-8/h1-5,13H,(H2,11,12,14,15)
InChIKey
WPNGNGKVFAIABV-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1cc(=O)[nH]c(=S)[nH]1
Isomeric Smiles
c1c([nH]c(=S)[nH]c1=O)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
8.0415
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.0276852
LogD (pH = 7.4)
0.9402246
Log P
1.0289178
Molar Refractivity
61.6242
Polarizability
23.180054
Polar Surface Area
61.36
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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