Molecule

ID:45728

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₄
Molecular Mass
227.25698
Exact Mass
227.11575803
Charge
0
InChI
InChI=1S/C11H17NO4/c13-10(8-3-6-16-7-4-8)12-5-1-2-9(12)11(14)15/h8-9H,1-7H2,(H,14,15)
InChIKey
GFDQTBWDXOGJJS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1C(=O)C1CCOCC1
Isomeric Smiles
N1(C(=O)C2CCOCC2)C(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.9030135
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6690041
LogD (pH = 7.4)
-3.2782357
Log P
-0.06619334
Molar Refractivity
56.3809
Polarizability
22.048151
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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