Molecule

ID:78577

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-3,5,11H,4H2,(H,9,10)
InChIKey
ITPDIGZAMXKBCF-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(c1)nc[nH]2
Isomeric Smiles
n1c[nH]c2c1cc(cc2)CO
Calculated Properties
JChem
Acid pKa
12.210344
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.14619301
LogD (pH = 7.4)
0.48435354
Log P
0.49215424
Molar Refractivity
41.7844
Polarizability
17.109186
Polar Surface Area
48.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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