Molecule

ID:45729

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₄
Molecular Mass
241.28356
Exact Mass
241.13140809
Charge
0
InChI
InChI=1S/C12H19NO4/c14-11(9-4-7-17-8-5-9)13-6-2-1-3-10(13)12(15)16/h9-10H,1-8H2,(H,15,16)
InChIKey
AEGDQUPLOFEYPX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1C(=O)C1CCOCC1
Isomeric Smiles
N1(C(=O)C2CCOCC2)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
3.9742308
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1558968
LogD (pH = 7.4)
-2.7953076
Log P
0.37837532
Molar Refractivity
60.9819
Polarizability
23.872164
Polar Surface Area
66.84
Rotatable Bonds
2
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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