Molecule

ID:41213

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₄
Molecular Mass
243.21486
Exact Mass
243.05315777
Charge
0
InChI
InChI=1S/C13H9NO4/c15-13(16)11-3-1-9(2-4-11)10-5-7-12(8-6-10)14(17)18/h1-8H,(H,15,16)
InChIKey
LYINHPAEAYJDIR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C(=O)(c1ccc(c2ccc(cc2)[N+](=O)[O-])cc1)O
Calculated Properties
JChem
Acid pKa
4.059314
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7654129
LogD (pH = 7.4)
0.09397101
Log P
3.2180383
Molar Refractivity
65.7751
Polarizability
25.45375
Polar Surface Area
83.12
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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