Molecule

ID:80117

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁N₃O₉
Molecular Mass
401.28394
Exact Mass
401.04952895
Charge
0
InChI
InChI=1S/C17H11N3O9/c1-7(2)29-17(22)12-5-8(18(23)24)3-10-14(12)15-11(16(10)21)4-9(19(25)26)6-13(15)20(27)28/h3-7H,1-2H3
InChIKey
HGQJBWAOTPXHMW-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OC(C)C)[O-]
Calculated Properties
JChem
Acid pKa
18.442173
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
3.7033908
LogD (pH = 7.4)
3.7033908
Log P
3.7033908
Molar Refractivity
98.8785
Polarizability
36.526394
Polar Surface Area
180.83
Rotatable Bonds
6
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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