Molecule

ID:28245

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-8-5-6-10(13(16)17)7-11(8)14-12(15)9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKey
DTAZEQDCEJDDAA-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCC1)Nc1cc(ccc1C)C(=O)O
Isomeric Smiles
C(=O)(Nc1cc(C(=O)O)ccc1C)C1CCC1
Calculated Properties
JChem
Acid pKa
4.128529
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2197807
LogD (pH = 7.4)
-0.47446346
Log P
2.6063254
Molar Refractivity
65.2186
Polarizability
24.111908
Polar Surface Area
66.4
Rotatable Bonds
3
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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