Molecule

ID:62789

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₄
Molecular Mass
278.30372
Exact Mass
278.12665707
Charge
0
InChI
InChI=1S/C14H18N2O4/c1-10(17)16-8-7-15(9-13(16)14(18)19)11-3-5-12(20-2)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,18,19)
InChIKey
KXIDGDPOGWYPLU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N1CCN(C(C1)C(=O)O)C(=O)C
Isomeric Smiles
C1(N(C(=O)C)CCN(C1)c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7403345
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.175465
LogD (pH = 7.4)
-2.6406832
Log P
0.111410275
Molar Refractivity
73.101
Polarizability
27.924473
Polar Surface Area
70.08
Rotatable Bonds
3
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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