Molecule

ID:4187

General Information
Structure
MolImage
Molecular Formula
C₂₁H₄₁N₅O₁₁
Molecular Mass
539.57714
Exact Mass
539.28025716
Charge
0
InChI
InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1
InChIKey
XZNUGFQTQHRASN-XQENGBIVSA-N
Canonic Smiles
CN[C@@H]1[C@H](O[C@@H]2[C@@H]([C@@H]1O)O[C@@H]([C@@H](C2)N)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O)N)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)N
Isomeric Smiles
CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O
Calculated Properties
JChem
LogD (pH = 7.4)
-11.85
LogD (pH = 5.5)
-19.42
Log P
-6.51
Rotatable Bonds
6
H Donor
11
H Acceptors
16
Lipinski's Rule of Five
false
Acid pKa
9.43
Polar Surface Area
283.64
Polarizability
54.68
Molar Refractivity
120.91
LOG S
0.10
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation