Molecule

ID:78735

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₇
Molecular Mass
284.22218
Exact Mass
284.06445073
Charge
0
InChI
InChI=1S/C11H12N2O7/c1-2-20-10(14)4-3-7-5-8(12(16)17)11(15)9(6-7)13(18)19/h5-6,15H,2-4H2,1H3
InChIKey
YLIMSIWQDHNBCZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
Isomeric Smiles
[N+](=O)(c1c(c(cc(c1)CCC(=O)OCC)[N+](=O)[O-])O)[O-]
Calculated Properties
JChem
Acid pKa
3.5967054
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.5575116
LogD (pH = 7.4)
0.29505137
Log P
2.1346679
Molar Refractivity
68.1146
Polarizability
24.908783
Polar Surface Area
138.17
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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