Molecule

ID:79702

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀N₄O₈
Molecular Mass
386.2726
Exact Mass
386.0498633
Charge
0
InChI
InChI=1S/C16H10N4O8/c1-7(2)14-10-3-8(17(21)22)5-12(19(25)26)15(10)16-11(14)4-9(18(23)24)6-13(16)20(27)28/h3-6H,1-2H3
InChIKey
KXQDQIMSDFPROD-UHFFFAOYSA-N
Canonic Smiles
CC(=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C)C)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
4.207059
LogD (pH = 7.4)
4.207059
Log P
4.207059
Molar Refractivity
107.6295
Polarizability
35.38158
Polar Surface Area
183.28
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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