Molecule

ID:61795

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₈N₂O₅
Molecular Mass
446.57962
Exact Mass
446.27807233
Charge
0
InChI
InChI=1S/C13H15NO5.C12H23N/c15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-5,10-11,15H,6-8H2,(H,16,17);11-13H,1-10H2/t10-,11-;/m0./s1
InChIKey
JDCOIVWZVLTVNM-ACMTZBLWSA-N
Canonic Smiles
C1CCC(CC1)NC1CCCCC1.O[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)OCc1ccccc1
Isomeric Smiles
N1([C@@H](C[C@@H](C1)O)C(=O)O)C(=O)OCc1ccccc1.C1(CCCCC1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
3.6478767
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1402832
LogD (pH = 7.4)
-2.6168594
Log P
0.7088675
Molar Refractivity
65.1843
Polarizability
25.615402
Polar Surface Area
87.07
Rotatable Bonds
6
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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