Molecule

ID:57588

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₄
Molecular Mass
273.2839
Exact Mass
273.10010797
Charge
0
InChI
InChI=1S/C15H15NO4/c1-10-14(11(2)20-16-10)9-19-13-6-3-12(4-7-13)5-8-15(17)18/h3-8H,9H2,1-2H3,(H,17,18)/b8-5+
InChIKey
BQZPGKUDULVQNI-VMPITWQZSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1)OCc1c(C)noc1C
Isomeric Smiles
o1c(c(c(n1)C)COc1ccc(cc1)/C=C/C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.8031037
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.69693756
LogD (pH = 7.4)
-0.86363125
Log P
2.398365
Molar Refractivity
75.3189
Polarizability
27.836681
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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