Molecule

ID:22140

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₆
Molecular Mass
322.31322
Exact Mass
322.11648631
Charge
0
InChI
InChI=1S/C15H18N2O6/c1-2-23-15(20)10-5-7-16(8-6-10)13-4-3-11(17(21)22)9-12(13)14(18)19/h3-4,9-10H,2,5-8H2,1H3,(H,18,19)
InChIKey
FQZBRAJJMZZXSV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCN(CC1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
c1(c(N2CCC(C(=O)OCC)CC2)ccc(c1)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
4.099256
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.8401485
LogD (pH = 7.4)
-0.8447803
Log P
2.2546694
Molar Refractivity
82.9671
Polarizability
30.572077
Polar Surface Area
112.66
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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