Molecule

ID:80054

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆N₄O₉
Molecular Mass
444.35174
Exact Mass
444.09172811
Charge
0
InChI
InChI=1S/C19H16N4O9/c1-9(2)3-4-32-19(24)14-7-10(21(26)27)5-12-16(14)17-13(18(12)20-25)6-11(22(28)29)8-15(17)23(30)31/h5-9,25H,3-4H2,1-2H3
InChIKey
DZKCJGGOCRMADC-UHFFFAOYSA-N
Canonic Smiles
O/N=C\1/c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=O)OCCC(C)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=N\O)/c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCC(C)C)[O-]
Calculated Properties
JChem
Acid pKa
7.3877487
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
4.544842
LogD (pH = 7.4)
4.2450805
Log P
4.550406
Molar Refractivity
111.955
Polarizability
41.367283
Polar Surface Area
196.35
Rotatable Bonds
8
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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