Molecule

ID:79888

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈N₄O₈
Molecular Mass
442.37892
Exact Mass
442.11246356
Charge
0
InChI
InChI=1S/C20H18N4O8/c1-3-5-21(6-4-2)20(26)15-9-11(22(27)28)7-13-17(15)18-14(19(13)25)8-12(23(29)30)10-16(18)24(31)32/h7-10H,3-6H2,1-2H3
InChIKey
SAOMGZYUCUIHAP-UHFFFAOYSA-N
Canonic Smiles
CCCN(C(=O)c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCC
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CCC)CCC)[O-]
Calculated Properties
JChem
Acid pKa
18.470701
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
3.983183
LogD (pH = 7.4)
3.983184
Log P
3.983184
Molar Refractivity
115.1028
Polarizability
42.228855
Polar Surface Area
174.84
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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