Molecule

ID:106636

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₄N₆O₁₁
Molecular Mass
594.57106
Exact Mass
594.22855594
Charge
0
InChI
InChI=1S/C25H34N6O11/c1-12(2)21(30-23(38)17(9-10-19(33)34)28-22(37)13(3)26-14(4)32)25(40)29-18(11-20(35)36)24(39)27-15-5-7-16(8-6-15)31(41)42/h5-8,12-13,17-18,21H,9-11H2,1-4H3,(H,26,32)(H,27,39)(H,28,37)(H,29,40)(H,30,38)(H,33,34)(H,35,36)/t13-,17-,18-,21-/m0/s1
InChIKey
BKZWKAJKSQIGBP-DGJUNBOTSA-N
Canonic Smiles
OC(=O)C[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CCC(=O)O
Isomeric Smiles
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.5694375
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
-4.2713494
LogD (pH = 7.4)
-7.4789
Log P
-1.102603
Molar Refractivity
143.2567
Polarizability
54.664047
Polar Surface Area
265.92
Rotatable Bonds
16
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