Molecule

ID:31086

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-16-11-3-2-9(12(14)15)8-10(11)13-4-6-17-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
InChIKey
YEVWGJYXIARGIB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N1CCOCC1)C(=O)O
Isomeric Smiles
c1(N2CCOCC2)cc(C(=O)O)ccc1OC
Calculated Properties
JChem
Acid pKa
5.0438747
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7766565
LogD (pH = 7.4)
-0.96713376
Log P
1.3627008
Molar Refractivity
63.2805
Polarizability
23.691395
Polar Surface Area
59.0
Rotatable Bonds
3
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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