Molecule

ID:42474

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c1-18-10-4-2-3-8(5-10)12(15)9-6-11(13(16)17)14-7-9/h2-7,14H,1H3,(H,16,17)
InChIKey
FVPSRHTWXLDYEU-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C(=O)c1c[nH]c(c1)C(=O)O
Isomeric Smiles
c1(cc([nH]c1)C(=O)O)C(=O)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
3.5931964
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.030476952
LogD (pH = 7.4)
-1.4129639
Log P
1.9323957
Molar Refractivity
64.9892
Polarizability
24.569122
Polar Surface Area
79.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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