Molecule

ID:117777

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₅
Molecular Mass
259.29884
Exact Mass
259.14197278
Charge
0
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-4-5-9(7-13)17-8-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKey
YYLYNLCAWXUCDY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COC1CCCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CC(OCC(=O)O)CCC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.462271
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0410291
LogD (pH = 7.4)
-2.399427
Log P
0.9868869
Molar Refractivity
64.0278
Polarizability
25.324913
Polar Surface Area
76.07
Rotatable Bonds
5
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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