Molecule

ID:42477

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₅
Molecular Mass
273.24084
Exact Mass
273.06372246
Charge
0
InChI
InChI=1S/C14H11NO5/c1-15-7-8(6-11(15)14(19)20)12(16)9-4-2-3-5-10(9)13(17)18/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKey
FMHPKFIOWAEFAT-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(=O)O)c1cn(c(c1)C(=O)O)C
Isomeric Smiles
c1(cc(n(c1)C)C(=O)O)C(=O)c1c(C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.091154
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2183833
LogD (pH = 7.4)
-4.8382597
Log P
1.971326
Molar Refractivity
70.6789
Polarizability
26.192032
Polar Surface Area
96.6
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
No Data Available
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Molecule Details
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References
Bioactivity
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