Molecule

ID:31712

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-2-18-12-4-3-10(13(15)16)9-11(12)14-5-7-17-8-6-14/h3-4,9H,2,5-8H2,1H3,(H,15,16)
InChIKey
WXEYRTJZXGWZRX-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1N1CCOCC1)C(=O)O
Isomeric Smiles
c1(N2CCOCC2)cc(C(=O)O)ccc1OCC
Calculated Properties
JChem
Acid pKa
5.040177
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1307253
LogD (pH = 7.4)
-0.613774
Log P
1.7195088
Molar Refractivity
68.0291
Polarizability
25.52176
Polar Surface Area
59.0
Rotatable Bonds
4
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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