Molecule

ID:57589

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₄
Molecular Mass
273.2839
Exact Mass
273.10010797
Charge
0
InChI
InChI=1S/C15H15NO4/c1-10-13(11(2)20-16-10)9-19-14-6-4-3-5-12(14)7-8-15(17)18/h3-8H,9H2,1-2H3,(H,17,18)/b8-7+
InChIKey
SLDWWPSTPMOYFV-BQYQJAHWSA-N
Canonic Smiles
OC(=O)/C=C/c1ccccc1OCc1c(C)noc1C
Isomeric Smiles
o1c(c(c(n1)C)COc1c(cccc1)/C=C/C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.2501147
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.15606184
LogD (pH = 7.4)
-1.0402914
Log P
2.2702634
Molar Refractivity
75.3189
Polarizability
27.838896
Polar Surface Area
72.56
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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