Molecule

ID:39107

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₅NO₅
Molecular Mass
431.4804
Exact Mass
431.17327291
Charge
0
InChI
InChI=1S/C26H25NO5/c1-2-31-18-13-11-17(12-14-18)15-24(25(28)29)27-26(30)32-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-14,23-24H,2,15-16H2,1H3,(H,27,30)(H,28,29)/t24-/m0/s1
InChIKey
XUKUVROJKPSLLU-DEOSSOPVSA-N
Canonic Smiles
CCOc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OCC
Calculated Properties
JChem
Acid pKa
3.6292453
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0336425
LogD (pH = 7.4)
1.568171
Log P
4.90078
Molar Refractivity
120.4079
Polarizability
47.950203
Polar Surface Area
84.86
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