Molecule

ID:75113

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c16-10-13-7-4-8-15(9-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2
InChIKey
QKGTVOXHDCVOAW-UHFFFAOYSA-N
Canonic Smiles
O=CC1CCCN(C1)C(=O)OCc1ccccc1
Isomeric Smiles
N1(C(=O)OCc2ccccc2)CC(C=O)CCC1
Calculated Properties
JChem
Acid pKa
16.995506
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8312299
LogD (pH = 7.4)
1.8312299
Log P
1.8312299
Molar Refractivity
67.798
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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