Molecule

ID:41944

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₂O₅
Molecular Mass
320.3404
Exact Mass
320.13722175
Charge
0
InChI
InChI=1S/C16H20N2O5/c1-3-23-16(20)12-6-8-17(9-7-12)14-5-4-13(11(2)19)10-15(14)18(21)22/h4-5,10,12H,3,6-9H2,1-2H3
InChIKey
MQNSKCHQWTVZMZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)C
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)C(=O)OCC)C(=O)C
Calculated Properties
JChem
Acid pKa
16.20252
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.15473
LogD (pH = 7.4)
2.154734
Log P
2.1547341
Molar Refractivity
86.1137
Polarizability
31.903698
Polar Surface Area
92.43
Rotatable Bonds
6
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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