Molecule

ID:90709

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)/t11-/m0/s1
InChIKey
JXGVXCZADZNAMJ-NSHDSACASA-N
Canonic Smiles
OC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
Isomeric Smiles
N1(CCC[C@H]1C(=O)O)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.767218
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.12270247
LogD (pH = 7.4)
-1.4205657
Log P
1.8565651
Molar Refractivity
63.8664
Polarizability
24.946846
Polar Surface Area
66.84
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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