Molecule

ID:101191

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-6-7-1-2-8-9-3-4-10(8)5-7/h1-6H
InChIKey
VDWYLKPRUHCLAW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2n(c1)ccn2
Isomeric Smiles
n12c(ncc2)ccc(c1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.15043637
LogD (pH = 7.4)
0.44812986
Log P
0.47205177
Molar Refractivity
42.5204
Polarizability
15.184287
Polar Surface Area
34.37
Rotatable Bonds
1
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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