Molecule

ID:64461

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-11-9-4-7(6-12)2-3-8(9)5-10-11/h2-6H,1H3
InChIKey
YVMQGPATHPKGOU-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc2c1cc(C=O)cc2
Isomeric Smiles
n1n(c2c(c1)ccc(c2)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1324759
LogD (pH = 7.4)
1.132486
Log P
1.1324861
Molar Refractivity
57.8731
Polarizability
18.306726
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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