Molecule

ID:38235

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c16-11(14-10-3-1-2-4-10)8-15-7-9(13(18)19)5-6-12(15)17/h5-7,10H,1-4,8H2,(H,14,16)(H,18,19)
InChIKey
XTQSYCFYUAKBNE-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1cc(ccc1=O)C(=O)O)NC1CCCC1
Isomeric Smiles
c1(cn(c(=O)cc1)CC(=O)NC1CCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4193668
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1440327
LogD (pH = 7.4)
-3.472928
Log P
-0.074989535
Molar Refractivity
68.1579
Polarizability
25.752014
Polar Surface Area
86.71
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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