Molecule

ID:53168

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄N₄
Molecular Mass
310.35196
Exact Mass
310.12184647
Charge
0
InChI
InChI=1S/C20H14N4/c1-2-6-16-15(5-1)21-19(22-16)13-9-11-14(12-10-13)20-23-17-7-3-4-8-18(17)24-20/h1-12H,(H,21,22)(H,23,24)
InChIKey
WHEVDDQAPKQQAV-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1ccc2c(c1)[nH]c(n2)c1ccc(cc1)c1nc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
11.159324
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.312216
LogD (pH = 7.4)
4.590957
Log P
4.5953026
Molar Refractivity
114.0822
Polarizability
39.75221
Polar Surface Area
57.36
Rotatable Bonds
2
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