Molecule

ID:38628

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂N₂O₆
Molecular Mass
446.45198
Exact Mass
446.14778643
Charge
0
InChI
InChI=1S/C25H22N2O6/c28-24(29)14-17(13-16-9-11-18(12-10-16)27(31)32)26-25(30)33-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23H,13-15H2,(H,26,30)(H,28,29)/t17-/m0/s1
InChIKey
HBORLQMDGYDDBJ-KRWDZBQOSA-N
Canonic Smiles
OC(=O)C[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.6726067
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.9011827
LogD (pH = 7.4)
1.4101485
Log P
4.7264514
Molar Refractivity
121.1451
Polarizability
47.290142
Polar Surface Area
121.45
Rotatable Bonds
9
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
暂无数据
点击上传数据
References
Bioactivity
Navigation