Molecule

ID:133643

General Information
Structure
Molecular Formula
C₂₆H₃₁N₅O₆
Molecular Mass
509.55424
Exact Mass
509.22743374
Charge
0
InChI
InChI=1S/C26H31N5O6/c1-16(2)14-21(25(34)27-18-8-10-19(11-9-18)31(36)37)29-26(35)22(15-17-6-4-3-5-7-17)30-24(33)20-12-13-23(32)28-20/h3-11,16,20-22H,12-15H2,1-2H3,(H,27,34)(H,28,32)(H,29,35)(H,30,33)
InChIKey
NLVMZXVGZDVXDA-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1ccccc1)C
Isomeric Smiles
CC(C)CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1
Calculated Properties
JChem
Acid pKa
11.119081
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
2.3220139
LogD (pH = 7.4)
2.3219414
Log P
2.3220148
Molar Refractivity
136.5772
Polarizability
51.729626
Polar Surface Area
162.22
Rotatable Bonds
11
Lipinski's Rule of Five
false
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
References
Bioactivity
Navigation