Molecule

ID:40199

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-5-10-8-6(9)3-2-4-7(8)11-5/h2-4H,9H2,1H3
InChIKey
OEULNBJKLTXMSN-UHFFFAOYSA-N
Canonic Smiles
Cc1oc2c(n1)c(N)ccc2
Isomeric Smiles
n1c2c(oc1C)cccc2N
Calculated Properties
JChem
Acid pKa
18.357048
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6139158
LogD (pH = 7.4)
0.61400306
Log P
0.6140042
Molar Refractivity
41.8642
Polarizability
16.726547
Polar Surface Area
52.05
Rotatable Bonds
0
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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