Molecule

ID:65267

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c15-12(16)10-6-7-11(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+/m0/s1
InChIKey
ZNRUEEQIUVKKBL-WDEREUQCSA-N
Canonic Smiles
O=C(N[C@@H]1CC[C@@H]1C(=O)O)OCc1ccccc1
Isomeric Smiles
[C@H]1(CC[C@@H]1C(=O)O)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.0529404
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.36721164
LogD (pH = 7.4)
-1.3019847
Log P
1.8259372
Molar Refractivity
63.4969
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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