Molecule

ID:11626

General Information
Structure
Molecular Formula
C₁₆H₁₅NO₄
Molecular Mass
285.2946
Exact Mass
285.10010797
Charge
0
InChI
InChI=1S/C16H15NO4/c1-9-4-2-3-5-10(9)17-8-16-7-6-11(21-16)12(15(19)20)13(16)14(17)18/h2-7,11-13H,8H2,1H3,(H,19,20)
InChIKey
VYOXIQJGYVCXOY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C2C=CC3(C1C(=O)N(C3)c1ccccc1C)O2
Isomeric Smiles
C12C(=O)N(CC31OC(C2C(=O)O)C=C3)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
4.0914707
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.094976455
LogD (pH = 7.4)
-1.7773724
Log P
1.3269088
Molar Refractivity
74.7703
Polarizability
28.68146
Polar Surface Area
66.84
Rotatable Bonds
2
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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