Molecule

ID:21196

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅NO₆
Molecular Mass
351.3942
Exact Mass
351.16818753
Charge
0
InChI
InChI=1S/C18H25NO6/c1-5-23-14-8-6-7-9-15(14)24-12-10-13(16(20)21)19(11-12)17(22)25-18(2,3)4/h6-9,12-13H,5,10-11H2,1-4H3,(H,20,21)/t12-,13-/m0/s1
InChIKey
ATFWKWYOSDWBTJ-STQMWFEESA-N
Canonic Smiles
CCOc1ccccc1O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(OCC)cccc1
Calculated Properties
JChem
Acid pKa
3.5731683
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.65041065
LogD (pH = 7.4)
-0.7805733
Log P
2.5716424
Molar Refractivity
89.849
Polarizability
35.536057
Polar Surface Area
85.3
Rotatable Bonds
7
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