Molecule

ID:38563

General Information
Structure
MolImage
Molecular Formula
C₂₂H₄₀N₂O₄
Molecular Mass
396.564
Exact Mass
396.29880777
Charge
0
InChI
InChI=1S/C12H23N.C10H17NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h11-13H,1-10H2;5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/t;7-/m.1/s1
InChIKey
VMCGMPITVQIMGK-HMZWWLAASA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.C=CC[C@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
[C@@H](NC(=O)OC(C)(C)C)(CC=C)C(=O)O.C1(CCCCC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
4.0796843
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.1433445
LogD (pH = 7.4)
-1.5351093
Log P
1.5764891
Molar Refractivity
54.5394
Polarizability
21.38996
Polar Surface Area
75.63
Rotatable Bonds
8
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