Molecule

ID:74595

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₅
Molecular Mass
259.29884
Exact Mass
259.14197278
Charge
0
InChI
InChI=1S/C12H21NO5/c1-17-10(18-2)7-13-11(14)8-5-3-4-6-9(8)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
LPEYGMYXSZYVTB-UHFFFAOYSA-N
Canonic Smiles
COC(CNC(=O)C1CCCCC1C(=O)O)OC
Isomeric Smiles
N(C(=O)C1C(C(=O)O)CCCC1)CC(OC)OC
Calculated Properties
JChem
Acid pKa
4.385274
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.38362944
LogD (pH = 7.4)
-2.1377525
Log P
0.7615615
Molar Refractivity
63.6293
Polarizability
25.324913
Polar Surface Area
84.86
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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