Molecule

ID:38584

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.0/s1
InChIKey
VMCGMPITVQIMGK-ZLTKDMPESA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.C=CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
[C@H](CC=C)(C(=O)O)NC(=O)OC(C)(C)C.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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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