Molecule

ID:65160

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃
Molecular Mass
147.17716
Exact Mass
147.0796473
Charge
0
InChI
InChI=1S/C8H9N3/c9-4-6-1-2-8-7(3-6)5-10-11-8/h1-3,5H,4,9H2,(H,10,11)
InChIKey
AQMGFFLBKVOJLW-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc2c(c1)cn[nH]2
Isomeric Smiles
c1(ccc2[nH]ncc2c1)CN
Calculated Properties
JChem
Acid pKa
12.113751
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.5516086
LogD (pH = 7.4)
-1.5131046
Log P
0.42207614
Molar Refractivity
44.5465
Polarizability
18.052803
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