Molecule

ID:124272

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₆O₃
Molecular Mass
290.27796
Exact Mass
290.11273834
Charge
0
InChI
InChI=1S/C12H13N5.HNO3/c13-12-15-11(16-17-12)6-5-8-7-14-10-4-2-1-3-9(8)10;2-1(3)4/h1-4,7,14H,5-6H2,(H3,13,15,16,17);(H,2,3,4)
InChIKey
CBHFGQDCTAOYOI-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c(n1)CCc1c[nH]c2c1cccc2.[O-][N+](=O)O
Isomeric Smiles
n1c(n[nH]c1CCc1c[nH]c2c1cccc2)N.[N+](=O)([O-])O
Calculated Properties
JChem
Acid pKa
13.268441
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.9402404
LogD (pH = 7.4)
1.9414889
Log P
1.9415054
Molar Refractivity
68.416
Polarizability
25.71226
Polar Surface Area
83.38
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