Molecule

ID:57948

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c11-6-10-5-9-7-3-1-2-4-8(7)10/h1-5,11H,6H2
InChIKey
IWCRZZKSGBFRSJ-UHFFFAOYSA-N
Canonic Smiles
OCn1cnc2c1cccc2
Isomeric Smiles
n1(cnc2c1cccc2)CO
Calculated Properties
JChem
Acid pKa
13.758753
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6827182
LogD (pH = 7.4)
0.8992524
Log P
0.903179
Molar Refractivity
40.967
Polarizability
17.113512
Polar Surface Area
38.05
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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