Molecule

ID:23565

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₄
Molecular Mass
276.28784
Exact Mass
276.111007
Charge
0
InChI
InChI=1S/C14H16N2O4/c1-2-4-12(17)15-10-5-3-6-11(9-10)16-13(18)7-8-14(19)20/h3,5-9H,2,4H2,1H3,(H,15,17)(H,16,18)(H,19,20)/b8-7+
InChIKey
YFSLIMJARIJVRX-BQYQJAHWSA-N
Canonic Smiles
CCCC(=O)Nc1cccc(c1)NC(=O)/C=C/C(=O)O
Isomeric Smiles
C(=O)(/C=C/C(=O)O)Nc1cc(NC(=O)CCC)ccc1
Calculated Properties
JChem
Acid pKa
3.397502
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.31376407
LogD (pH = 7.4)
-1.6273445
Log P
1.7762024
Molar Refractivity
76.9752
Polarizability
27.76971
Polar Surface Area
95.5
Rotatable Bonds
6
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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