Molecule

ID:80038

General Information
Structure
Molecular Formula
C₂₂H₁₅N₅O₈
Molecular Mass
477.3832
Exact Mass
477.09206247
Charge
0
InChI
InChI=1S/C22H15N5O8/c1-2-3-4-5-35-22(28)17-8-13(25(29)30)6-15-19(12(10-23)11-24)16-7-14(26(31)32)9-18(27(33)34)21(16)20(15)17/h6-9H,2-5H2,1H3
InChIKey
LCXCWEJWMCWGTM-UHFFFAOYSA-N
Canonic Smiles
CCCCCOC(=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)OCCCCC)[O-]
Calculated Properties
JChem
Acid pKa
19.805803
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
4.871636
LogD (pH = 7.4)
4.871636
Log P
4.871636
Molar Refractivity
132.1977
Polarizability
44.9669
Polar Surface Area
211.34
Rotatable Bonds
9
Lipinski's Rule of Five
true
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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