Molecule

ID:23824

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₂O
Molecular Mass
134.13534
Exact Mass
134.04801282
Charge
0
InChI
InChI=1S/C7H6N2O/c10-6-2-4-9-7-5(6)1-3-8-7/h1-4H,(H2,8,9,10)
InChIKey
IXIGMDXJXKDZOF-UHFFFAOYSA-N
Canonic Smiles
Oc1ccnc2c1cc[nH]2
Isomeric Smiles
c1cnc2c(c1O)cc[nH]2
Calculated Properties
JChem
Acid pKa
10.841277
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.91794294
LogD (pH = 7.4)
0.9180738
Log P
0.91823214
Molar Refractivity
36.9211
Polarizability
14.579103
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