Molecule

ID:63584

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c11-7-4-3-6-2-1-5-9-8(6)10-7/h1-2,5H,3-4H2,(H,9,10,11)
InChIKey
KQJVDEBWHJRJBT-UHFFFAOYSA-N
Canonic Smiles
O=C1CCc2c(N1)nccc2
Isomeric Smiles
N1c2ncccc2CCC1=O
Calculated Properties
JChem
Acid pKa
12.002739
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.88318175
LogD (pH = 7.4)
0.893263
Log P
0.89340395
Molar Refractivity
42.3425
Polarizability
15.427574
Polar Surface Area
41.99
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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