Molecule

ID:40097

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂OS
Molecular Mass
178.21104
Exact Mass
178.02008382
Charge
0
InChI
InChI=1S/C8H6N2OS/c11-6-7-2-1-4-10(7)8-9-3-5-12-8/h1-6H
InChIKey
MJMPLOXIKWGERX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1c1nccs1
Isomeric Smiles
n1(c2nccs2)c(ccc1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9099349
LogD (pH = 7.4)
1.910306
Log P
1.9103107
Molar Refractivity
56.9536
Polarizability
17.349236
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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