Molecule

ID:68006

General Information
Structure
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-11-6-10-8-4-7(5-12)2-3-9(8)11/h2-6H,1H3
InChIKey
PZIDCZRIHGNHPD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)ncn2C
Isomeric Smiles
c1nc2c(n1C)ccc(c2)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1246481
LogD (pH = 7.4)
1.1946898
Log P
1.1956824
Molar Refractivity
46.4492
Polarizability
18.311136
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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