Molecule

ID:79313

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₇
Molecular Mass
258.1849
Exact Mass
258.04880067
Charge
0
InChI
InChI=1S/C9H10N2O7/c1-16-5-4-6(17-2)8(11(14)15)9(18-3)7(5)10(12)13/h4H,1-3H3
InChIKey
JVAQWTFPCVVELG-UHFFFAOYSA-N
Canonic Smiles
COc1c([N+](=O)[O-])c(OC)cc(c1[N+](=O)[O-])OC
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1OC)[N+](=O)[O-])OC)OC)[O-]
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
1.3802004
LogD (pH = 7.4)
1.3802004
Log P
1.3802004
Molar Refractivity
60.097
Polarizability
21.93738
Polar Surface Area
119.33
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
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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