Molecule

ID:65853

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-16-12-7-10(8-13(9-12)17-2)3-4-11(15)5-6-14/h7-9H,3-5H2,1-2H3
InChIKey
KPKKZOWRRVLKFS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCC(=O)CC#N)cc(c1)OC
Isomeric Smiles
C(=O)(CCc1cc(cc(c1)OC)OC)CC#N
Calculated Properties
JChem
Acid pKa
11.693943
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0200229
LogD (pH = 7.4)
2.020001
Log P
2.020023
Molar Refractivity
63.7675
Polarizability
24.494562
Polar Surface Area
59.32
Rotatable Bonds
6
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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