Molecule

ID:79835

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₀N₆O₆
Molecular Mass
406.3086
Exact Mass
406.06618207
Charge
0
InChI
InChI=1S/C18H10N6O6/c1-21(2)10-3-12-16(9(7-19)8-20)13-4-11(22(25)26)6-15(24(29)30)18(13)17(12)14(5-10)23(27)28/h3-6H,1-2H3
InChIKey
QFMADCOVNHALBK-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])N(C)C)[N+](=O)[O-])[N+](=O)[O-])C#N
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)N(C)C)C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
19.811518
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
3.2076423
LogD (pH = 7.4)
3.2077339
Log P
3.207735
Molar Refractivity
116.1264
Polarizability
37.974785
Polar Surface Area
188.28
Rotatable Bonds
4
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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