Molecule

ID:39411

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂INO₄
Molecular Mass
527.35095
Exact Mass
527.05935619
Charge
0
InChI
InChI=1S/C25H22INO4/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
HTZYQICRFPOZOG-GOSISDBHSA-N
Canonic Smiles
OC(=O)C[C@@H](Cc1ccc(cc1)I)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(ccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)I
Calculated Properties
JChem
Acid pKa
3.63315
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.8520432
LogD (pH = 7.4)
2.3842294
Log P
5.7154117
Molar Refractivity
127.1829
Polarizability
50.402824
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