Molecule

ID:11436

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₄
Molecular Mass
278.30372
Exact Mass
278.12665707
Charge
0
InChI
InChI=1S/C14H18N2O4/c17-13(5-6-14(18)19)15-11-3-1-2-4-12(11)16-7-9-20-10-8-16/h1-4H,5-10H2,(H,15,17)(H,18,19)
InChIKey
NCYBWLBMPKMLPJ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1N1CCOCC1)CCC(=O)O
Isomeric Smiles
N1(c2c(NC(=O)CCC(=O)O)cccc2)CCOCC1
Calculated Properties
JChem
Acid pKa
4.23002
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.3651011
LogD (pH = 7.4)
-2.087548
Log P
0.92536235
Molar Refractivity
75.3174
Polarizability
27.929268
Polar Surface Area
78.87
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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