Molecule

ID:113710

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₄
Molecular Mass
247.20686
Exact Mass
247.05930578
Charge
0
InChI
InChI=1S/C11H9N3O4/c1-18-11(15)10-6-9(12-13-10)7-3-2-4-8(5-7)14(16)17/h2-6H,1H3,(H,12,13)
InChIKey
RFOQKPPKEWYELF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]nc(c1)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(cc(n[nH]1)c1cc([N+](=O)[O-])ccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.501566
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1735394
LogD (pH = 7.4)
2.1417267
Log P
2.1739678
Molar Refractivity
63.7371
Polarizability
24.411932
Polar Surface Area
100.8
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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