Molecule

ID:75482

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₈
Molecular Mass
312.23228
Exact Mass
312.05936535
Charge
0
InChI
InChI=1S/C12H12N2O8/c1-6-4-7(10(11(15)21-2)12(16)22-3)9(14(19)20)5-8(6)13(17)18/h4-5,10H,1-3H3
InChIKey
RYAWZUFEAJRVCR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
Isomeric Smiles
O=C(OC)C(c1c(cc(c(c1)C)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
Calculated Properties
JChem
Acid pKa
1.8911526
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-1.0256329
LogD (pH = 7.4)
-1.1662159
Log P
2.030851
Molar Refractivity
72.8861
Polarizability
26.896202
Polar Surface Area
144.24
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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