Molecule

ID:83541

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₀N₆O₁₂
Molecular Mass
514.3157
Exact Mass
514.03566979
Charge
0
InChI
InChI=1S/C19H10N6O12/c26-20(27)10-1-4-13(16(7-10)23(32)33)19(14-5-2-11(21(28)29)8-17(14)24(34)35)15-6-3-12(22(30)31)9-18(15)25(36)37/h1-9,19H
InChIKey
OLARKHXGKLRWHE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)[N+](=O)[O-])C(c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
18.543028
H Acceptors
12
H Donor
0
LogD (pH = 5.5)
5.125768
LogD (pH = 7.4)
5.125768
Log P
5.125768
Molar Refractivity
124.387
Polarizability
43.043976
Polar Surface Area
274.92
Rotatable Bonds
9
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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