Molecule

ID:23848

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c10-5-3-7-6(9-4-5)1-2-8-7/h1-4,8,10H
InChIKey
YPBPBVINIWDVDK-UHFFFAOYSA-N
Canonic Smiles
Oc1cnc2c(c1)[nH]cc2
Isomeric Smiles
c1(cnc2c(c1)[nH]cc2)O
Calculated Properties
JChem
Acid pKa
9.535731
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.866602
LogD (pH = 7.4)
0.9324991
Log P
0.9366204
Molar Refractivity
36.5965
Polarizability
15.261027
Polar Surface Area
48.91
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