Molecule

ID:80055

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉N₃O₈
Molecular Mass
359.24726
Exact Mass
359.03896426
Charge
0
InChI
InChI=1S/C15H9N3O8/c1-26-15(19)11-5-9(16(20)21)3-7-2-8-4-10(17(22)23)6-12(18(24)25)14(8)13(7)11/h3-6H,2H2,1H3
InChIKey
LPEVCHMOSUMYEE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cc2c1c1c(C2)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])Cc1c2c(cc(c1)[N+](=O)[O-])C(=O)OC)[O-]
Calculated Properties
JChem
Acid pKa
11.792026
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
3.5624487
LogD (pH = 7.4)
3.5624313
Log P
3.562449
Molar Refractivity
88.8728
Polarizability
32.52498
Polar Surface Area
163.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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