Molecule

ID:39609

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-10(16)11-2-4-13(5-3-11)15-8-6-12(7-9-15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKey
XHUHUVPBFVRUQS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(cc1)C(=O)C
Isomeric Smiles
N1(c2ccc(C(=O)C)cc2)CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.432678
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4757988
LogD (pH = 7.4)
-1.2121196
Log P
1.0503563
Molar Refractivity
69.2713
Polarizability
26.044546
Polar Surface Area
57.61
Rotatable Bonds
3
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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