Molecule

ID:37893

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₄
Molecular Mass
247.20686
Exact Mass
247.05930578
Charge
0
InChI
InChI=1S/C11H9N3O4/c15-11(16)9-3-1-8(2-4-9)6-13-7-10(5-12-13)14(17)18/h1-5,7H,6H2,(H,15,16)
InChIKey
RXZUBSJMBVABMA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnn(c1)Cc1ccc(cc1)C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])cn(nc1)Cc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.1221533
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.33049694
LogD (pH = 7.4)
-1.3617566
Log P
1.7231461
Molar Refractivity
74.1549
Polarizability
22.81301
Polar Surface Area
100.94
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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