Molecule

ID:103424

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O₄
Molecular Mass
259.21756
Exact Mass
259.05930578
Charge
0
InChI
InChI=1S/C12H9N3O4/c16-10-5-6-11(12(17)7-10)14-13-8-1-3-9(4-2-8)15(18)19/h1-7,16-17H
InChIKey
NGPGYVQZGRJHFJ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
Oc1cc(O)c(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.292735
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.711298
LogD (pH = 7.4)
3.660044
Log P
3.711993
Molar Refractivity
70.6593
Polarizability
24.71001
Polar Surface Area
108.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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