Molecule

ID:36325

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₄
Molecular Mass
288.29854
Exact Mass
288.111007
Charge
0
InChI
InChI=1S/C15H16N2O4/c18-14(16-9-13-7-4-8-21-13)10-17(11-15(19)20)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,16,18)(H,19,20)
InChIKey
DUVAZEKEUADJEQ-UHFFFAOYSA-N
Canonic Smiles
O=C(CN(c1ccccc1)CC(=O)O)NCc1ccco1
Isomeric Smiles
N(CC(=O)NCc1occc1)(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.315805
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.028944628
LogD (pH = 7.4)
-1.7127211
Log P
1.2387094
Molar Refractivity
76.3782
Polarizability
28.90078
Polar Surface Area
82.78
Rotatable Bonds
7
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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