Molecule

ID:14446

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₃
Molecular Mass
257.2845
Exact Mass
257.10519335
Charge
0
InChI
InChI=1S/C15H15NO3/c1-9-7-12(8-17)11(3)16(9)14-6-4-5-13(10(14)2)15(18)19/h4-8H,1-3H3,(H,18,19)
InChIKey
LQCHZVZBSQAVDA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)c1cccc(c1C)C(=O)O)C
Isomeric Smiles
n1(c2c(c(ccc2)C(=O)O)C)c(c(cc1C)C=O)C
Calculated Properties
JChem
Acid pKa
3.8648314
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.60817623
LogD (pH = 7.4)
-1.0516893
Log P
2.2494
Molar Refractivity
84.9912
Polarizability
27.820734
Polar Surface Area
59.3
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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