Molecule

ID:39407

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂BrNO₄
Molecular Mass
480.35048
Exact Mass
479.07322019
Charge
0
InChI
InChI=1S/C25H22BrNO4/c26-17-11-9-16(10-12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m1/s1
InChIKey
SZPFLELHTJMABC-GOSISDBHSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1ccc(cc1)Br)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(ccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
Calculated Properties
JChem
Acid pKa
3.6750953
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.7323546
LogD (pH = 7.4)
2.2398837
Log P
5.5552197
Molar Refractivity
121.4432
Polarizability
48.112354
Polar Surface Area
75.63
Rotatable Bonds
8
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
暂无数据
点击上传数据
References
Bioactivity
Navigation