Molecule

ID:7939

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₃
Molecular Mass
242.2301
Exact Mass
242.06914219
Charge
0
InChI
InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)14-11-6-8-12(9-7-11)15(17)18/h1-9H,(H,14,16)
InChIKey
GMGQGZYFQSCZCW-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1cccc(c1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
Provided by Enamine
CLogP
2.94
H Donor
1
Polar Surface Area
72.24
Rotatable Bonds
3
JChem
Log P
3.01
LogD (pH = 7.4)
3.01
LogD (pH = 5.5)
3.01
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Polar Surface Area
72.24
Molar Refractivity
67
Polarizability
24.27
Acid pKa
15.24
Lipinski's Rule of Five
true
LOG S
-4.26
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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