Molecule

ID:131972

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₈O₁₇
Molecular Mass
592.34164
Exact Mass
592.06334109
Charge
0
InChI
InChI=1S/2C6H3N3O7.C4H10N2O3/c2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;5-3(4(7)8)1-2-9-6/h2*1-2,10H;3H,1-2,5-6H2,(H,7,8)/t;;3-/m..0/s1
InChIKey
PHHPPJZEEWPEPW-VYFHOAEYSA-N
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O.NOCC[C@@H](C(=O)O)N
Isomeric Smiles
c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-].C(CON)[C@@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.3459297
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.265402
LogD (pH = 7.4)
-0.26708618
Log P
1.4896331
Molar Refractivity
50.013
Polarizability
17.085136
Polar Surface Area
157.69
Rotatable Bonds
10
Lipinski's Rule of Five
false
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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