Molecule

ID:80048

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₇N₅O₈
Molecular Mass
491.40978
Exact Mass
491.10771253
Charge
0
InChI
InChI=1S/C23H17N5O8/c1-2-3-4-5-6-36-23(29)18-9-14(26(30)31)7-16-20(13(11-24)12-25)17-8-15(27(32)33)10-19(28(34)35)22(17)21(16)18/h7-10H,2-6H2,1H3
InChIKey
OYIRZNPUQBTTBV-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCCCCCC)[O-]
Calculated Properties
JChem
Acid pKa
19.805803
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
5.3162045
LogD (pH = 7.4)
5.3162045
Log P
5.3162045
Molar Refractivity
136.7987
Polarizability
46.792213
Polar Surface Area
211.34
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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