Molecule

ID:45710

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c16-13(9-11-5-2-1-3-6-11)15-8-4-7-12(10-15)14(17)18/h1-3,5-6,12H,4,7-10H2,(H,17,18)
InChIKey
POFNOURPIVBRIP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)Cc1ccccc1
Isomeric Smiles
N1(C(=O)Cc2ccccc2)CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.4136405
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3614103
LogD (pH = 7.4)
-1.3970282
Log P
1.4804218
Molar Refractivity
67.2091
Polarizability
26.060661
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
No Data Available
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Molecule Details
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References
Bioactivity
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