Molecule

ID:31768

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₄
Molecular Mass
259.25732
Exact Mass
259.0844579
Charge
0
InChI
InChI=1S/C14H13NO4/c1-18-13-8-10(14(16)17)5-6-12(13)19-9-11-4-2-3-7-15-11/h2-8H,9H2,1H3,(H,16,17)
InChIKey
NIDGSYUSLLRUBU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OCc1ccccn1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(OCc2ncccc2)cc1)OC)O
Calculated Properties
JChem
Acid pKa
4.292025
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.51535606
LogD (pH = 7.4)
-1.1730962
Log P
1.4713444
Molar Refractivity
68.1741
Polarizability
26.403414
Polar Surface Area
68.65
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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