Molecule

ID:80039

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₅N₅O₈
Molecular Mass
477.3832
Exact Mass
477.09206247
Charge
0
InChI
InChI=1S/C22H15N5O8/c1-11(2)3-4-35-22(28)17-7-13(25(29)30)5-15-19(12(9-23)10-24)16-6-14(26(31)32)8-18(27(33)34)21(16)20(15)17/h5-8,11H,3-4H2,1-2H3
InChIKey
QDHGZDYYVYDQDU-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=O)OCCC(C)C)[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)OCCC(C)C)[O-]
Calculated Properties
JChem
Acid pKa
19.805803
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
4.714086
LogD (pH = 7.4)
4.714086
Log P
4.714086
Molar Refractivity
132.1453
Polarizability
44.9669
Polar Surface Area
211.34
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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