Molecule

ID:85643

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O₅
Molecular Mass
268.26584
Exact Mass
268.10592162
Charge
0
InChI
InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3
InChIKey
SUAUILGSCPYJCS-UHFFFAOYSA-N
Canonic Smiles
COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(cc(c1C)[N+](=O)[O-])C(C)(C)C)OC)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.7540207
LogD (pH = 7.4)
3.7540207
Log P
3.7540207
Molar Refractivity
68.8693
Polarizability
25.732302
Polar Surface Area
95.51
Rotatable Bonds
4
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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