Molecule

ID:74177

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₅
Molecular Mass
259.21426
Exact Mass
259.04807239
Charge
0
InChI
InChI=1S/C13H9NO5/c15-13(16)9-2-1-5-14-12(9)19-8-3-4-10-11(6-8)18-7-17-10/h1-6H,7H2,(H,15,16)
InChIKey
HXXHQOGRXQVZCN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1Oc1ccc2c(c1)OCO2
Isomeric Smiles
n1c(c(ccc1)C(=O)O)Oc1ccc2c(c1)OCO2
Calculated Properties
JChem
Acid pKa
4.4190493
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0168713
LogD (pH = 7.4)
-0.74228954
Log P
2.1311345
Molar Refractivity
63.4785
Polarizability
24.637884
Polar Surface Area
77.88
Rotatable Bonds
3
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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