Molecule

ID:22301

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c11-5-6-3-7-1-2-9-8(7)10-4-6/h1-4,11H,5H2,(H,9,10)
InChIKey
HECHZAPQJASYJL-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2cc[nH]c2nc1
Isomeric Smiles
C(O)c1cc2c(nc1)[nH]cc2
Calculated Properties
JChem
Acid pKa
14.737356
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.4391794
LogD (pH = 7.4)
0.4542514
Log P
0.45444766
Molar Refractivity
41.7561
Polarizability
16.428946
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
References
Bioactivity
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