Molecule

ID:42481

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₅
Molecular Mass
301.294
Exact Mass
301.09502259
Charge
0
InChI
InChI=1S/C16H15NO5/c1-3-22-16(21)13-8-10(9-17(13)2)14(18)11-6-4-5-7-12(11)15(19)20/h4-9H,3H2,1-2H3,(H,19,20)
InChIKey
NSBVSILGKAWZDW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(cn1C)C(=O)c1ccccc1C(=O)O
Isomeric Smiles
c1(cc(n(c1)C)C(=O)OCC)C(=O)c1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.4042172
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.59048724
LogD (pH = 7.4)
-0.7278179
Log P
2.674028
Molar Refractivity
80.1966
Polarizability
30.09242
Polar Surface Area
85.6
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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