Molecule

ID:14048

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₄
Molecular Mass
287.31048
Exact Mass
287.11575803
Charge
0
InChI
InChI=1S/C16H17NO4/c1-10(18)17-14(9-16(19)20)12-7-8-15(21-2)13-6-4-3-5-11(12)13/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKey
RGBLFHRFSPONQB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1cccc2)C(NC(=O)C)CC(=O)O
Isomeric Smiles
c12c(C(CC(=O)O)NC(=O)C)ccc(c1cccc2)OC
Calculated Properties
JChem
Acid pKa
4.407137
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.39942673
LogD (pH = 7.4)
-1.3580616
Log P
1.5244294
Molar Refractivity
77.3428
Polarizability
31.269104
Polar Surface Area
75.63
Rotatable Bonds
5
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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