Molecule

ID:7889

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₅
Molecular Mass
147.1374
Exact Mass
147.05449519
Charge
0
InChI
InChI=1S/C6H5N5/c1-2-4-7-5(3-1)6-8-10-11-9-6/h1-4H,(H,8,9,10,11)
InChIKey
LQWXEEDCMLEVHU-UHFFFAOYSA-N
Canonic Smiles
c1ccc(nc1)c1nnn[nH]1
Isomeric Smiles
n1nc([nH]n1)c1ccccn1
Calculated Properties
JChem
Acid pKa
6.9870024
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0924348
LogD (pH = 7.4)
0.58159643
Log P
1.1059622
Molar Refractivity
50.8913
Polarizability
14.786041
Polar Surface Area
67.35
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