Molecule

ID:24542

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃
Molecular Mass
147.17716
Exact Mass
147.0796473
Charge
0
InChI
InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)
InChIKey
UCOSRTUSVXHIMK-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CN
Calculated Properties
JChem
Acid pKa
11.490682
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.014676
LogD (pH = 7.4)
-0.32757008
Log P
0.45843887
Molar Refractivity
42.7689
Polarizability
18.061104
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
暂无数据
点击上传数据
References
Bioactivity
Navigation