Molecule

ID:35470

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₄
Molecular Mass
253.29426
Exact Mass
253.13140809
Charge
0
InChI
InChI=1S/C13H19NO4/c1-8(2)18-9-4-5-10(12(6-9)17-3)11(14)7-13(15)16/h4-6,8,11H,7,14H2,1-3H3,(H,15,16)
InChIKey
MKXAHDLJNBAKKN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1C(CC(=O)O)N)OC(C)C
Isomeric Smiles
c1(c(cc(OC(C)C)cc1)OC)C(CC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.188789
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.93246394
LogD (pH = 7.4)
-0.9355976
Log P
-0.931399
Molar Refractivity
67.0794
Polarizability
26.621655
Polar Surface Area
81.78
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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