Molecule

ID:65188

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c11-5-6-1-2-8-7(3-6)4-9-10-8/h1-4,11H,5H2,(H,9,10)
InChIKey
UIXLZPHPSJUXBX-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(c1)cn[nH]2
Isomeric Smiles
c1(ccc2[nH]ncc2c1)CO
Calculated Properties
JChem
Acid pKa
13.5289345
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5289382
LogD (pH = 7.4)
0.52895737
Log P
0.5289579
Molar Refractivity
42.889
Polarizability
17.103607
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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