Molecule

ID:41626

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃
Molecular Mass
159.18786
Exact Mass
159.0796473
Charge
0
InChI
InChI=1S/C9H9N3/c10-9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)
InChIKey
QEHKQNYBBLCFIJ-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]ncc1c1ccccc1
Isomeric Smiles
c1(c([nH]nc1)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
16.56451
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6849706
LogD (pH = 7.4)
1.6901207
Log P
1.6901867
Molar Refractivity
49.8955
Polarizability
19.260893
Polar Surface Area
54.7
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