Molecule

ID:121494

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂OS
Molecular Mass
204.24832
Exact Mass
204.03573389
Charge
0
InChI
InChI=1S/C10H8N2OS/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
InChIKey
XEKNACRTWJHOCE-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(S)nc(c1)c1ccccc1
Isomeric Smiles
n1c(nc(cc1O)c1ccccc1)S
Calculated Properties
JChem
Acid pKa
9.417254
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1456454
LogD (pH = 7.4)
3.1416986
Log P
3.1456966
Molar Refractivity
57.7367
Polarizability
23.183998
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
References
Bioactivity
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