Molecule

ID:79837

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁N₅O₈
Molecular Mass
401.28724
Exact Mass
401.06076234
Charge
0
InChI
InChI=1S/C16H11N5O8/c1-17(2)7-12-10-3-8(18(22)23)5-13(20(26)27)15(10)16-11(12)4-9(19(24)25)6-14(16)21(28)29/h3-7H,1-2H3
InChIKey
XXJLKVFHHFMPRW-UHFFFAOYSA-N
Canonic Smiles
CN(/C=C/1\c2cc(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\N(C)C)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
1.6335363
LogD (pH = 7.4)
3.012858
Log P
3.1650977
Molar Refractivity
111.3785
Polarizability
36.545162
Polar Surface Area
186.52
Rotatable Bonds
5
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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