Molecule

ID:136823

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11-,12+/m1/s1
InChIKey
PUANNVQABXUYKU-NEPJUHHUSA-N
Canonic Smiles
OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1
Isomeric Smiles
c1ccc(cc1)C(=O)N[C@H]1CCCC[C@H]1C(=O)O
Calculated Properties
JChem
Acid pKa
4.259487
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.96290493
LogD (pH = 7.4)
-0.7666446
Log P
2.2254846
Molar Refractivity
67.1332
Polarizability
25.849415
Polar Surface Area
66.4
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
Molecule Details
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References
Bioactivity
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