Molecule

ID:35265

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂OS
Molecular Mass
228.26972
Exact Mass
228.03573389
Charge
0
InChI
InChI=1S/C12H8N2OS/c15-8-10-11(9-4-2-1-3-5-9)13-12-14(10)6-7-16-12/h1-8H
InChIKey
RRHHDLZBYCPJAW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(nc2n1ccs2)c1ccccc1
Isomeric Smiles
c12nc(c(n1ccs2)C=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.367135
LogD (pH = 7.4)
2.367298
Log P
2.3673
Molar Refractivity
74.7381
Polarizability
24.825016
Polar Surface Area
34.37
Rotatable Bonds
2
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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