Molecule

ID:54478

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-12-7-5-9-8(11-6-7)3-2-4-10-9/h2-6H,1H3
InChIKey
GPQLUYHSHWAIPB-UHFFFAOYSA-N
Canonic Smiles
COc1cnc2c(c1)nccc2
Isomeric Smiles
c1c(cc2c(n1)cccn2)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1413577
LogD (pH = 7.4)
1.1414065
Log P
1.1414071
Molar Refractivity
43.9136
Polarizability
18.581661
Polar Surface Area
35.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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