Molecule

ID:117446

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c15-11-6-10(13(16)17)14-7-12(11)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)(H,16,17)
InChIKey
TUJMNQZMSQDVAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncc(c(c1)O)OCc1ccccc1
Isomeric Smiles
c1(ncc(c(c1)O)OCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.0564482
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.280193
LogD (pH = 7.4)
-1.1926183
Log P
0.9304681
Molar Refractivity
63.842
Polarizability
24.509039
Polar Surface Area
79.65
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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