Molecule

ID:34000

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₄O₂
Molecular Mass
242.2334
Exact Mass
242.08037558
Charge
0
InChI
InChI=1S/C12H10N4O2/c1-8-5-9(2)15(14-8)12-4-3-11(16(17)18)6-10(12)7-13/h3-6H,1-2H3
InChIKey
XLSRSLZQXAFDDJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1n1nc(cc1C)C)[N+](=O)[O-]
Isomeric Smiles
n1(nc(cc1C)C)c1c(C#N)cc([N+](=O)[O-])cc1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1847992
LogD (pH = 7.4)
2.1860602
Log P
2.1860762
Molar Refractivity
67.2072
Polarizability
24.641727
Polar Surface Area
87.43
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