Molecule

ID:39792

General Information
Structure
Molecular Formula
C₈H₉N₃
Molecular Mass
147.17716
Exact Mass
147.0796473
Charge
0
InChI
InChI=1S/C8H9N3/c1-5-2-8-6(3-7(5)9)4-10-11-8/h2-4H,9H2,1H3,(H,10,11)
InChIKey
VAFXGOUJAXXPOQ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc2cn[nH]c2cc1C
Isomeric Smiles
n1[nH]c2c(cc(c(c2)C)N)c1
Calculated Properties
JChem
Acid pKa
14.254514
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9785398
LogD (pH = 7.4)
0.9807745
Log P
0.98080313
Molar Refractivity
45.8147
Polarizability
17.563633
Polar Surface Area
54.7
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
暂无数据
点击上传数据
References
Bioactivity
Navigation