Molecule

ID:47556

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₂O₆
Molecular Mass
364.39296
Exact Mass
364.1634365
Charge
0
InChI
InChI=1S/C18H24N2O6/c1-11(21)19-12-5-7-13(8-6-12)25-14-9-15(16(22)23)20(10-14)17(24)26-18(2,3)4/h5-8,14-15H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t14-,15-/m0/s1
InChIKey
ZEGQNCUSESZLIG-GJZGRUSLSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.6105156
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.27499676
LogD (pH = 7.4)
-1.729125
Log P
1.610216
Molar Refractivity
93.5002
Polarizability
36.085358
Polar Surface Area
105.17
Rotatable Bonds
6
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