Molecule

ID:40862

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₈
Molecular Mass
312.23228
Exact Mass
312.05936535
Charge
0
InChI
InChI=1S/C12H12N2O8/c1-12(10(15)21-2,11(16)22-3)8-5-4-7(13(17)18)6-9(8)14(19)20/h4-6H,1-3H3
InChIKey
GSJYBPLNWGEKFM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])(C(=O)OC)C
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])C(C(=O)OC)(C)C(=O)OC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.073444
LogD (pH = 7.4)
2.073444
Log P
2.073444
Molar Refractivity
72.3459
Polarizability
26.963186
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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