Molecule

ID:81997

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₄O₁₀
Molecular Mass
420.28728
Exact Mass
420.0553426
Charge
0
InChI
InChI=1S/C16H12N4O10/c1-2-30-16(21)15(11-5-3-9(17(22)23)7-13(11)19(26)27)12-6-4-10(18(24)25)8-14(12)20(28)29/h3-8,15H,2H2,1H3
InChIKey
CMVIALRRHVVWIW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(ccc1C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
15.669912
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
3.5504231
LogD (pH = 7.4)
3.5504231
Log P
3.5504231
Molar Refractivity
100.8516
Polarizability
35.937206
Polar Surface Area
209.58
Rotatable Bonds
9
Lipinski's Rule of Five
true
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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