Molecule

ID:117224

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₅
Molecular Mass
274.2289
Exact Mass
274.05897143
Charge
0
InChI
InChI=1S/C13H10N2O5/c16-12-11(13(17)18)5-2-6-14(12)8-9-3-1-4-10(7-9)15(19)20/h1-7H,8H2,(H,17,18)
InChIKey
XAZGBADMKOHGBD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccn(c1=O)Cc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(c(=O)n(Cc2cc([N+](=O)[O-])ccc2)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.215099
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.77085936
LogD (pH = 7.4)
-1.9505104
Log P
1.4922384
Molar Refractivity
70.9536
Polarizability
25.697018
Polar Surface Area
103.43
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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