Molecule

ID:57985

General Information
Structure
Molecular Formula
C₁₂H₁₉NO₅
Molecular Mass
257.28296
Exact Mass
257.12632271
Charge
0
InChI
InChI=1S/C12H19NO5/c1-18-12(17)8-9-4-6-13(7-5-9)10(14)2-3-11(15)16/h9H,2-8H2,1H3,(H,15,16)
InChIKey
KDCFPICLOCEKAC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC1CCN(CC1)C(=O)CCC(=O)O
Isomeric Smiles
N1(C(=O)CCC(=O)O)CCC(CC(=O)OC)CC1
Calculated Properties
JChem
Acid pKa
4.5108423
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3807676
LogD (pH = 7.4)
-3.1506627
Log P
-0.35046726
Molar Refractivity
62.8787
Polarizability
24.720974
Polar Surface Area
83.91
Rotatable Bonds
6
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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