Molecule

ID:79698

General Information
Structure
Molecular Formula
C₁₆H₄N₆O₈
Molecular Mass
408.23836
Exact Mass
408.00906112
Charge
0
InChI
InChI=1S/C16H4N6O8/c17-5-7(6-18)14-10-1-8(19(23)24)3-12(21(27)28)15(10)16-11(14)2-9(20(25)26)4-13(16)22(29)30/h1-4H
InChIKey
QLTDNDIVGHGWIX-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C#N
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C2=C(C#N)C#N)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
19.375885
H Acceptors
10
H Donor
0
LogD (pH = 5.5)
3.0396752
LogD (pH = 7.4)
3.0396752
Log P
3.0396752
Molar Refractivity
109.0225
Polarizability
35.210037
Polar Surface Area
230.86
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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