Molecule

ID:114519

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₄
Molecular Mass
274.27196
Exact Mass
274.09535694
Charge
0
InChI
InChI=1S/C14H14N2O4/c1-20-11-4-2-10(3-5-11)12-6-7-13(17)16(15-12)9-8-14(18)19/h2-7H,8-9H2,1H3,(H,18,19)
InChIKey
AOIIKHYIGZVKII-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccc(=O)n(n1)CCC(=O)O
Isomeric Smiles
n1n(c(=O)ccc1c1ccc(cc1)OC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.917373
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.44807333
LogD (pH = 7.4)
-2.0636468
Log P
1.1408834
Molar Refractivity
72.8473
Polarizability
27.251938
Polar Surface Area
79.2
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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