Molecule

ID:17026

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c15-13(16)10-18-12-3-1-11(2-4-12)9-14-5-7-17-8-6-14/h1-4H,5-10H2,(H,15,16)
InChIKey
CRPWACDTSAKLPY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)CN1CCOCC1
Isomeric Smiles
c1(CN2CCOCC2)ccc(cc1)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1904936
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6719533
LogD (pH = 7.4)
-2.1950011
Log P
-1.6608372
Molar Refractivity
66.223
Polarizability
25.918728
Polar Surface Area
59.0
Rotatable Bonds
5
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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