Molecule

ID:80697

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂OS
Molecular Mass
228.26972
Exact Mass
228.03573389
Charge
0
InChI
InChI=1S/C12H8N2OS/c16-9-14-10-6-7-12(13-8-10)15-11-4-2-1-3-5-11/h1-8H
InChIKey
YGSFMZIJHMEICM-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(nc1)Oc1ccccc1
Isomeric Smiles
n1cc(ccc1Oc1ccccc1)N=C=S
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8721404
LogD (pH = 7.4)
3.8721433
Log P
3.8721433
Molar Refractivity
67.5183
Polarizability
25.46696
Polar Surface Area
34.48
Rotatable Bonds
3
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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