Molecule
ID:60221
General Information
Molecular Formula
C₈H₉N₃
Molecular Mass
147.17716
Exact Mass
147.0796473
Charge
0
InChI
InChI=1S/C8H9N3/c1-5-3-4-7-8(6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
InChIKey
HXICLUNGKDYXRL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1C)nn[nH]2
Isomeric Smiles
n1nc2c(c(ccc2[nH]1)C)C
Calculated Properties
JChem
Acid pKa
9.161419
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3280122
LogD (pH = 7.4)
2.3208504
Log P
2.328125
Molar Refractivity
44.1405
Polarizability
17.31094
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...