Molecule

ID:85100

General Information
Structure
Molecular Formula
C₂₀H₁₀N₄O₈
Molecular Mass
434.3154
Exact Mass
434.0498633
Charge
0
InChI
InChI=1S/C20H10N4O8/c25-19-15-7-12(23(29)30)4-5-14(15)18-16(19)8-13(24(31)32)9-17(18)20(26)21-10-2-1-3-11(6-10)22(27)28/h1-9H,(H,21,26)
InChIKey
SSEWBNDBUHOLEG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C(=O)Nc2cccc(c2)[N+](=O)[O-])c2c(c1)C(=O)c1c2ccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc2c(c(c1)C(=O)Nc1cccc(c1)[N+](=O)[O-])c1ccc(cc1C2=O)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
9.0252075
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
4.0182924
LogD (pH = 7.4)
4.0087547
Log P
4.018416
Molar Refractivity
113.2193
Polarizability
40.929127
Polar Surface Area
183.63
Rotatable Bonds
5
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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