Molecule

ID:80041

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₈N₆O₇
Molecular Mass
490.42502
Exact Mass
490.12369695
Charge
0
InChI
InChI=1S/C23H18N6O7/c1-3-5-26(6-4-2)23(30)18-9-14(27(31)32)7-16-20(13(11-24)12-25)17-8-15(28(33)34)10-19(29(35)36)22(17)21(16)18/h7-10H,3-6H2,1-2H3
InChIKey
YMOBKGOXKHOOMG-UHFFFAOYSA-N
Canonic Smiles
CCCN(C(=O)c1cc(cc2c1c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCC
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CCC)CCC)[O-]
Calculated Properties
JChem
Acid pKa
19.834118
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
4.1563416
LogD (pH = 7.4)
4.1563444
Log P
4.1563444
Molar Refractivity
139.1148
Polarizability
47.030434
Polar Surface Area
205.35
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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