Molecule

ID:77597

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₄
Molecular Mass
246.2188
Exact Mass
246.06405681
Charge
0
InChI
InChI=1S/C12H10N2O4/c1-2-18-12(15)10(8-13)7-9-3-5-11(6-4-9)14(16)17/h3-7H,2H2,1H3
InChIKey
YVACJZRCOWZWPY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C\c1ccc(cc1)[N+](=O)[O-])/C#N
Isomeric Smiles
O(CC)C(=O)/C(=C\c1ccc(cc1)[N+](=O)[O-])/C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.6239643
LogD (pH = 7.4)
2.6239643
Log P
2.6239643
Molar Refractivity
64.9559
Polarizability
23.739061
Polar Surface Area
95.91
Rotatable Bonds
5
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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