Molecule

ID:52614

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₈N₂O₅
Molecular Mass
472.53232
Exact Mass
472.19982201
Charge
0
InChI
InChI=1S/C28H28N2O5/c31-21-14-20(30(16-21)28(33)35-17-19-8-2-1-3-9-19)15-29-27(32)34-18-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,20-21,26,31H,14-18H2,(H,29,32)/t20-,21-/m0/s1
InChIKey
MZWOXWRPQLEHGZ-SFTDATJTSA-N
Canonic Smiles
O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H]1C[C@@H](CN1C(=O)OCc1ccccc1)O
Isomeric Smiles
[C@H]1(CN([C@@H](C1)CNC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)OCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
14.536077
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.9057395
LogD (pH = 7.4)
3.9057395
Log P
3.9057395
Molar Refractivity
131.0542
Polarizability
52.234272
Polar Surface Area
88.1
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
暂无数据
点击上传数据
References
Bioactivity
Navigation