Molecule

ID:92040

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c15-12(16)10-6-11(7-10)14-13(17)18-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,17)(H,15,16)/t10-,11-
InChIKey
OBTCPLYMKZBZTO-XYPYZODXSA-N
Canonic Smiles
O=C(N[C@@H]1C[C@H](C1)C(=O)O)OCc1ccccc1
Isomeric Smiles
N([C@@H]1C[C@H](C1)C(=O)O)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.9417331
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.10453256
LogD (pH = 7.4)
-1.5215013
Log P
1.6700298
Molar Refractivity
63.6509
Polarizability
24.946846
Polar Surface Area
75.63
Rotatable Bonds
5
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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