Molecule

ID:60331

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₄
Molecular Mass
247.20686
Exact Mass
247.05930578
Charge
0
InChI
InChI=1S/C11H9N3O4/c15-7-9-1-3-11(4-2-9)18-8-13-6-10(5-12-13)14(16)17/h1-7H,8H2
InChIKey
VGZNRJOTGMXALE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCn1ncc(c1)[N+](=O)[O-]
Isomeric Smiles
c1cc(ccc1C=O)OCn1cc(cn1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.8077422
LogD (pH = 7.4)
1.807743
Log P
1.807743
Molar Refractivity
74.2318
Polarizability
23.117521
Polar Surface Area
89.94
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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