Molecule

ID:85530

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂N₆
Molecular Mass
312.32808
Exact Mass
312.11234441
Charge
0
InChI
InChI=1S/C18H12N6/c1-4-10-19-13(7-1)16-17(14-8-2-5-11-20-14)23-24-18(22-16)15-9-3-6-12-21-15/h1-12H
InChIKey
JGMBVEZRZJNYAG-UHFFFAOYSA-N
Canonic Smiles
c1ccc(nc1)c1nnc(c(n1)c1ccccn1)c1ccccn1
Isomeric Smiles
n1c(c(nnc1c1ncccc1)c1ncccc1)c1ccccn1
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.8102381
LogD (pH = 7.4)
2.8106108
Log P
2.8106155
Molar Refractivity
99.9384
Polarizability
37.283844
Polar Surface Area
77.34
Rotatable Bonds
3
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