Molecule

ID:17141

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈N₂OS
Molecular Mass
228.26972
Exact Mass
228.03573389
Charge
0
InChI
InChI=1S/C12H8N2OS/c15-8-9-4-3-7-14(9)12-13-10-5-1-2-6-11(10)16-12/h1-8H
InChIKey
JCPITNDUNCSNNZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1c1nc2c(s1)cccc2
Isomeric Smiles
c1(n2c(ccc2)C=O)nc2c(s1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7366989
LogD (pH = 7.4)
2.7367988
Log P
2.7368
Molar Refractivity
72.8159
Polarizability
24.830547
Polar Surface Area
34.89
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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