Molecule

ID:67978

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-11-6-10-8-3-2-7(5-12)4-9(8)11/h2-6H,1H3
InChIKey
VWOWVKAZVUBJDJ-UHFFFAOYSA-N
Canonic Smiles
Cn1cnc2c1cc(C=O)cc2
Isomeric Smiles
c1n(c2c(n1)ccc(c2)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.005005
LogD (pH = 7.4)
1.1924559
Log P
1.1956824
Molar Refractivity
46.4492
Polarizability
18.31192
Polar Surface Area
34.89
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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