Molecule

ID:92055

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀BrNO₉
Molecular Mass
498.2781
Exact Mass
497.03214323
Charge
0
InChI
InChI=1S/C20H20BrNO9/c1-9(23)28-8-14-16(29-10(2)24)17(30-11(3)25)15(18(21)31-14)22-19(26)12-6-4-5-7-13(12)20(22)27/h4-7,14-18H,8H2,1-3H3/t14-,15-,16-,17+,18?/m1/s1
InChIKey
GRDUQQNEXMJRRS-VQVIJEGRSA-N
Canonic Smiles
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@H](COC(=O)C)OC([C@@H]1N1C(=O)c2c(C1=O)cccc2)Br
Isomeric Smiles
N1([C@@H]2[C@@H]([C@@H]([C@@H](COC(=O)C)OC2Br)OC(=O)C)OC(=O)C)C(=O)c2c(cccc2)C1=O
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
0.46911132
LogD (pH = 7.4)
0.46911132
Log P
0.46911132
Molar Refractivity
105.6823
Polarizability
41.670437
Polar Surface Area
125.51
Rotatable Bonds
8
Lipinski's Rule of Five
true
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