Molecule

ID:41244

General Information
Structure
Molecular Formula
C₁₃H₁₀N₂O₄
Molecular Mass
258.2295
Exact Mass
258.06405681
Charge
0
InChI
InChI=1S/C13H10N2O4/c1-19-13(16)10-4-2-9(3-5-10)12-7-6-11(8-14-12)15(17)18/h2-8H,1H3
InChIKey
XRRFJUHQTAZVKU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)c1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
c1(cnc(cc1)c1ccc(cc1)C(=O)OC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7321079
LogD (pH = 7.4)
2.7321103
Log P
2.7321103
Molar Refractivity
68.0153
Polarizability
26.66733
Polar Surface Area
85.01
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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