Molecule

ID:12638

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O
Molecular Mass
158.15674
Exact Mass
158.04801282
Charge
0
InChI
InChI=1S/C9H6N2O/c12-6-7-2-1-3-8-9(7)11-5-4-10-8/h1-6H
InChIKey
XNGYMORBKJLAQE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc2c1nccn2
Isomeric Smiles
c1cc(c2c(c1)nccn2)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0115758
LogD (pH = 7.4)
1.0115807
Log P
1.0115807
Molar Refractivity
44.0344
Polarizability
17.96666
Polar Surface Area
42.85
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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