Molecule

ID:51356

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₆
Molecular Mass
317.2934
Exact Mass
317.08993721
Charge
0
InChI
InChI=1S/C16H15NO6/c1-21-12-8-13(16(18)22-2)15(14(9-12)17(19)20)23-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKey
DZZQDBQMZRBQIK-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(c(c1)C(=O)OC)OCc1ccccc1
Isomeric Smiles
c1([N+](=O)[O-])c(c(C(=O)OC)cc(c1)OC)OCc1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.3258376
LogD (pH = 7.4)
3.3258376
Log P
3.3258376
Molar Refractivity
82.947
Polarizability
31.299969
Polar Surface Area
90.58
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
No Data Available
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Molecule Details
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References
Bioactivity
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