Molecule

ID:53569

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c15-13(14-9-12-7-4-8-16-12)10-17-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,14,15)
InChIKey
TZSZZYGHGXEJTC-UHFFFAOYSA-N
Canonic Smiles
O=C(COc1ccccc1)NCC1CCCO1
Isomeric Smiles
C(=O)(NCC1OCCC1)COc1ccccc1
Calculated Properties
JChem
Acid pKa
15.040089
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1288804
LogD (pH = 7.4)
1.1288804
Log P
1.1288804
Molar Refractivity
63.5794
Polarizability
25.074635
Polar Surface Area
47.56
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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