Molecule

ID:116412

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₄
Molecular Mass
289.32636
Exact Mass
289.13140809
Charge
0
InChI
InChI=1S/C16H19NO4/c1-5-21-16(18)15-10(2)17-9-13(15)12-8-11(19-3)6-7-14(12)20-4/h6-9,17H,5H2,1-4H3
InChIKey
ABPMVHSZRJDRPG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)[nH]cc1c1cc(OC)ccc1OC
Isomeric Smiles
c1(c(c([nH]c1)C)C(=O)OCC)c1c(ccc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
13.237757
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.944859
LogD (pH = 7.4)
2.9448583
Log P
2.944859
Molar Refractivity
80.803
Polarizability
32.05067
Polar Surface Area
60.55
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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