Molecule

ID:21749

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₆
Molecular Mass
300.3077
Exact Mass
300.13213637
Charge
0
InChI
InChI=1S/C13H20N2O6/c1-2-21-12(19)8-9-13(20)14-6-7-15(9)10(16)4-3-5-11(17)18/h9H,2-8H2,1H3,(H,14,20)(H,17,18)
InChIKey
DXAXTJRLKZDRLN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CC1C(=O)NCCN1C(=O)CCCC(=O)O
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)OCC)C(=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.000939
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.669245
LogD (pH = 7.4)
-4.3191934
Log P
-1.1606586
Molar Refractivity
70.6351
Polarizability
27.858948
Polar Surface Area
113.01
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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