Molecule

ID:54882

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-3-16-10-5-6-11-9(7-10)8-12(14-11)13(15)17-4-2/h5-8,14H,3-4H2,1-2H3
InChIKey
IMFWDOPIAXKRBO-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)cc([nH]2)C(=O)OCC
Isomeric Smiles
[nH]1c(cc2cc(ccc12)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.576584
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5514302
LogD (pH = 7.4)
2.5514052
Log P
2.5514305
Molar Refractivity
65.0077
Polarizability
26.160242
Polar Surface Area
51.32
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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