Molecule

ID:106628

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₈N₆O₉
Molecular Mass
590.62542
Exact Mass
590.27002683
Charge
0
InChI
InChI=1S/C27H38N6O9/c1-15(2)23(26(38)30-18-8-10-19(11-9-18)33(40)41)31-25(37)20-7-6-14-32(20)27(39)17(4)29-24(36)16(3)28-21(34)12-13-22(35)42-5/h8-11,15-17,20,23H,6-7,12-14H2,1-5H3,(H,28,34)(H,29,36)(H,30,38)(H,31,37)/t16-,17-,20-,23-/m0/s1
InChIKey
VLVGCNNWNUERRZ-OSAZLGQLSA-N
Canonic Smiles
COC(=O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])C(C)C)C)C
Isomeric Smiles
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.682319
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
0.1357817
LogD (pH = 7.4)
0.13576175
Log P
0.13578199
Molar Refractivity
149.7824
Polarizability
57.16884
Polar Surface Area
208.83
Rotatable Bonds
14
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