Molecule
ID:77337
General Information
Molecular Formula
C₂₄H₂₈N₂O₆
Molecular Mass
440.48892
Exact Mass
440.19473663
Charge
0
InChI
InChI=1S/C24H28N2O6/c1-24(2,3)32-23(30)26-20(21(27)28)12-13-25-22(29)31-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m1/s1
InChIKey
MJZDTTZGQUEOBL-HXUWFJFHSA-N
Canonic Smiles
O=C(OCC1c2ccccc2c2c1cccc2)NCC[C@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
O(CC1c2c(cccc2)c2c1cccc2)C(=O)NCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6814954
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.6268997
LogD (pH = 7.4)
0.1307484
Log P
3.4435825
Molar Refractivity
117.5167
Polarizability
46.955387
Polar Surface Area
113.96
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...