Molecule

ID:47489

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂ClNO₆
Molecular Mass
371.81268
Exact Mass
371.11356511
Charge
0
InChI
InChI=1S/C17H22ClNO6/c1-17(2,3)25-16(22)19-9-11(8-13(19)15(20)21)24-14-6-5-10(23-4)7-12(14)18/h5-7,11,13H,8-9H2,1-4H3,(H,20,21)/t11-,13-/m0/s1
InChIKey
PGSZMCZNNFLRSE-AAEUAGOBSA-N
Canonic Smiles
COc1ccc(c(c1)Cl)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(cc1Cl)OC
Calculated Properties
JChem
Acid pKa
3.4603617
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.789131
LogD (pH = 7.4)
-0.56796986
Log P
2.8188791
Molar Refractivity
89.9052
Polarizability
35.659218
Polar Surface Area
85.3
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