Molecule

ID:37712

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₄
Molecular Mass
227.25698
Exact Mass
227.11575803
Charge
0
InChI
InChI=1S/C11H17NO4/c13-10(9-2-1-7-16-9)12-5-3-8(4-6-12)11(14)15/h8-9H,1-7H2,(H,14,15)
InChIKey
VZASSXIQWHBVHK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)C1CCCO1
Isomeric Smiles
C(=O)(N1CCC(C(=O)O)CC1)C1OCCC1
Calculated Properties
JChem
Acid pKa
4.3313675
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2614365
LogD (pH = 7.4)
-3.0061285
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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