Molecule

ID:129711

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₆O₆
Molecular Mass
258.14844
Exact Mass
258.03488194
Charge
0
InChI
InChI=1S/C6H6N6O6/c7-1-4(10(13)14)2(8)6(12(17)18)3(9)5(1)11(15)16/h7-9H2
InChIKey
JDFUJAMTCCQARF-UHFFFAOYSA-N
Canonic Smiles
Nc1c([N+](=O)[O-])c(N)c(c(c1[N+](=O)[O-])N)[N+](=O)[O-]
Isomeric Smiles
c1(c(c(c(c(c1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
9.882273
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
3.2064035
LogD (pH = 7.4)
3.2050767
Log P
3.2064204
Molar Refractivity
62.1333
Polarizability
19.90765
Polar Surface Area
215.52
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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