Molecule

ID:80350

General Information
Structure
MolImage
Molecular Formula
C₂₈H₁₈N₄O₈
Molecular Mass
538.46452
Exact Mass
538.11246356
Charge
0
InChI
InChI=1S/C28H18N4O8/c33-27-21-11-19(30(35)36)13-23(25(21)26-22(27)12-20(31(37)38)14-24(26)32(39)40)28(34)29(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKey
GNGIRESQFWDUEA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)N(Cc1ccccc1)Cc1ccccc1)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
18.470442
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.6734695
LogD (pH = 7.4)
5.6734695
Log P
5.6734695
Molar Refractivity
145.7828
Polarizability
53.945515
Polar Surface Area
174.84
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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