Molecule

ID:80044

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₄N₆O₇
Molecular Mass
474.38256
Exact Mass
474.09239682
Charge
0
InChI
InChI=1S/C22H14N6O7/c23-10-12(11-24)19-15-6-13(26(30)31)8-17(22(29)25-4-2-1-3-5-25)20(15)21-16(19)7-14(27(32)33)9-18(21)28(34)35/h6-9H,1-5H2
InChIKey
WPMBQBQHGISREI-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C1c2cc(cc(c2c2c1cc(cc2C(=O)N1CCCCC1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C#N
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N1CCCCC1)[O-]
Calculated Properties
JChem
Acid pKa
19.834116
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
3.2480483
LogD (pH = 7.4)
3.2480497
Log P
3.2480497
Molar Refractivity
132.7116
Polarizability
44.495556
Polar Surface Area
205.35
Rotatable Bonds
4
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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