Molecule

ID:104124

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₈O₄
Molecular Mass
308.25348
Exact Mass
308.0981509
Charge
0
InChI
InChI=1S/C10H12N8O4/c11-7-4-8(14-2-13-7)18(10(15-4)16-17-12)9-6(21)5(20)3(1-19)22-9/h2-3,5-6,9,19-21H,1H2,(H2,11,13,14)/t3-,5-,6-,9-/m1/s1
InChIKey
KYJLJOJCMUFWDY-UUOKFMHZSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(N=[N+]=[N-])nc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1nc(N=[N+]=[N-])n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
12.45268
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-1.1517127
LogD (pH = 7.4)
-1.10108
Log P
-0.9863443
Molar Refractivity
72.9565
Polarizability
26.926247
Polar Surface Area
168.97
Rotatable Bonds
3
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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