Molecule

ID:85802

General Information
Structure
Molecular Formula
C₉H₉N₃
Molecular Mass
159.18786
Exact Mass
159.0796473
Charge
0
InChI
InChI=1S/C9H9N3/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,10H2,(H,11,12)
InChIKey
WGZDTRWVJYXEFO-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1cc[nH]n1
Isomeric Smiles
n1c(c2ccc(cc2)N)cc[nH]1
Calculated Properties
JChem
Acid pKa
14.945029
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0001304
LogD (pH = 7.4)
1.015527
Log P
1.0157304
Molar Refractivity
49.4595
Polarizability
19.256245
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