Molecule

ID:67300

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
InChIKey
ZJQMLJFHCKTCSF-UHFFFAOYSA-N
Canonic Smiles
O=CC1CCN(CC1)C(=O)OCc1ccccc1
Isomeric Smiles
N1(CCC(CC1)C=O)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
16.896156
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6753224
LogD (pH = 7.4)
1.6753224
Log P
1.6753224
Molar Refractivity
67.952
Polarizability
26.307358
Polar Surface Area
46.61
Rotatable Bonds
4
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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