Molecule

ID:92989

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₄
Molecular Mass
253.29426
Exact Mass
253.13140809
Charge
0
InChI
InChI=1S/C13H19NO4/c1-4-17-11(15)7-6-10-8-9(3)14-12(10)13(16)18-5-2/h8,14H,4-7H2,1-3H3
InChIKey
OTGFBIQHQGYXLE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCc1cc([nH]c1C(=O)OCC)C
Isomeric Smiles
[nH]1c(cc(c1C(=O)OCC)CCC(=O)OCC)C
Calculated Properties
JChem
Acid pKa
12.651636
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1179962
LogD (pH = 7.4)
2.117994
Log P
2.1179962
Molar Refractivity
68.0442
Polarizability
26.074162
Polar Surface Area
68.39
Rotatable Bonds
8
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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