Molecule

ID:54451

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-6-4-8-7(10-5-6)2-1-3-9-8/h1-5,11H
InChIKey
VIZYFHZVBGCOAH-UHFFFAOYSA-N
Canonic Smiles
Oc1cnc2c(c1)nccc2
Isomeric Smiles
c1(cnc2c(c1)nccc2)O
Calculated Properties
JChem
Acid pKa
7.802323
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.99329895
LogD (pH = 7.4)
0.8541409
Log P
0.995513
Molar Refractivity
39.4313
Polarizability
16.661215
Polar Surface Area
46.01
Rotatable Bonds
0
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