Molecule

ID:103067

General Information
Structure
MolImage
Molecular Formula
C₂₂H₄₀N₂O₅
Molecular Mass
412.5634
Exact Mass
412.29372239
Charge
0
InChI
InChI=1S/C12H23N.C10H17NO5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h11-13H,1-10H2;6-7,12H,4-5H2,1-3H3,(H,13,14)/t;6?,7-/m.0/s1
InChIKey
UBQLPPZGZHZOAO-IOKFPZHUSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.OC1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
Isomeric Smiles
CC(C)(C)OC(=O)N1CC(O)C[C@H]1C(=O)O.C1CCC(CC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
3.8219287
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6426647
LogD (pH = 7.4)
-3.2138205
Log P
0.038354035
Molar Refractivity
54.3773
Polarizability
21.618986
Polar Surface Area
87.07
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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