Molecule

ID:40834

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h1-4,7,10-11H,5-6,8H2,(H,14,15)(H,16,17)
InChIKey
CKLUNBZKIOXZED-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC=CCC1C(=O)O)NCc1ccco1
Isomeric Smiles
C(=O)(C1C(C(=O)O)CC=CC1)NCc1occc1
Calculated Properties
JChem
Acid pKa
4.4521217
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.13126877
LogD (pH = 7.4)
-1.8948547
Log P
0.9524326
Molar Refractivity
64.9248
Polarizability
24.580132
Polar Surface Area
79.54
Rotatable Bonds
4
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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