Molecule

ID:128587

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈N₆O₆
Molecular Mass
426.38282
Exact Mass
426.12878233
Charge
0
InChI
InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)
InChIKey
UKHWDRMMMYWSFL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-].Cc1cc(C)[nH]c(=O)n1
Isomeric Smiles
O=c1nc(cc([nH]1)C)C.[O-][N+](=O)c1ccc(cc1)NC(=O)Nc1ccc([N+](=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
10.99142
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.9986222
LogD (pH = 7.4)
2.9985178
Log P
2.9986236
Molar Refractivity
80.7022
Polarizability
27.944305
Polar Surface Area
132.77
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation