Molecule

ID:73428

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₄
Molecular Mass
258.2295
Exact Mass
258.06405681
Charge
0
InChI
InChI=1S/C13H10N2O4/c16-11(7-12(17)13(18)19)9-1-3-10(4-2-9)15-6-5-14-8-15/h1-6,8H,7H2,(H,18,19)
InChIKey
OVOSHZKYVCDNHX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)CC(=O)c1ccc(cc1)n1cncc1
Isomeric Smiles
n1(c2ccc(cc2)C(=O)CC(=O)C(=O)O)cncc1
Calculated Properties
JChem
Acid pKa
2.845502
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.38184834
LogD (pH = 7.4)
-1.3334678
Log P
-0.34685087
Molar Refractivity
76.0993
Polarizability
25.45976
Polar Surface Area
89.26
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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