Molecule

ID:52586

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₅
Molecular Mass
259.29884
Exact Mass
259.14197278
Charge
0
InChI
InChI=1S/C12H21NO5/c1-11(2,3)18-10(17)13-6-5-8(14)7-12(13,4)9(15)16/h8,14H,5-7H2,1-4H3,(H,15,16)/t8-,12-/m0/s1
InChIKey
PARCSVRVCHORHW-UFBFGSQYSA-N
Canonic Smiles
O[C@H]1CCN([C@](C1)(C)C(=O)O)C(=O)OC(C)(C)C
Isomeric Smiles
N1([C@@](C[C@H](CC1)O)(C(=O)O)C)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.9179282
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0573399
LogD (pH = 7.4)
-2.673157
Log P
0.53107965
Molar Refractivity
63.956
Polarizability
25.256908
Polar Surface Area
87.07
Rotatable Bonds
3
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