Molecule

ID:7908

General Information
Structure
Molecular Formula
C₁₃H₁₀N₂O₄
Molecular Mass
258.2295
Exact Mass
258.06405681
Charge
0
InChI
InChI=1S/C13H10N2O4/c14-12-4-2-1-3-11(12)13(16)19-10-7-5-9(6-8-10)15(17)18/h1-8H,14H2
InChIKey
IFHJJPYCVMFLMB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1N)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1)OC(=O)c1c(cccc1)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.292376
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.395662
LogD (pH = 7.4)
3.3957386
Log P
3.3957396
Molar Refractivity
69.886
Polarizability
25.517149
Polar Surface Area
98.14
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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