Molecule

ID:104378

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₄O₆
Molecular Mass
318.2417
Exact Mass
318.06003406
Charge
0
InChI
InChI=1S/C13H10N4O6/c1-7-2-3-12(18)9(4-7)14-15-10-5-8(16(20)21)6-11(13(10)19)17(22)23/h2-6,18-19H,1H3
InChIKey
FOKSPEFAGGJDHP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)/N=N/c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])O
Isomeric Smiles
Cc1ccc(O)c(c1)/N=N/c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.569608
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
2.366297
LogD (pH = 7.4)
2.3339303
Log P
4.1653986
Molar Refractivity
84.0294
Polarizability
28.486643
Polar Surface Area
156.82
Rotatable Bonds
4
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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