Molecule

ID:53446

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-11-7-3-2-6-4-5-9-8(6)10-7/h2-5H,1H3,(H,9,10)
InChIKey
LNEHZEFKSUBWTA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(n1)[nH]cc2
Isomeric Smiles
n1c2[nH]ccc2ccc1OC
Calculated Properties
JChem
Acid pKa
15.275754
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6581482
LogD (pH = 7.4)
1.6585782
Log P
1.6585838
Molar Refractivity
41.7169
Polarizability
16.494394
Polar Surface Area
37.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation