Molecule

ID:82168

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄N₆O₇
Molecular Mass
462.37186
Exact Mass
462.09239682
Charge
0
InChI
InChI=1S/C21H14N6O7/c1-2-3-4-24-21(28)16-7-12(25(29)30)5-14-18(11(9-22)10-23)15-6-13(26(31)32)8-17(27(33)34)20(15)19(14)16/h5-8H,2-4H2,1H3,(H,24,28)
InChIKey
WLYCBZYDJYDOPF-UHFFFAOYSA-N
Canonic Smiles
CCCCNC(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])C(=O)NCCCC)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
14.034327
H Acceptors
9
H Donor
1
LogD (pH = 5.5)
3.497906
LogD (pH = 7.4)
3.4979064
Log P
3.4979064
Molar Refractivity
129.5465
Polarizability
43.379543
Polar Surface Area
214.14
Rotatable Bonds
7
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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