Molecule

ID:22149

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₅
Molecular Mass
323.34434
Exact Mass
323.14812079
Charge
0
InChI
InChI=1S/C15H21N3O5/c1-2-23-15(20)12-3-4-13(14(11-12)18(21)22)17-7-5-16(6-8-17)9-10-19/h3-4,11,19H,2,5-10H2,1H3
InChIKey
KDSPKMTYGAFAJU-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)OCC
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])N1CCN(CC1)CCO)C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.11807964
LogD (pH = 7.4)
1.4175235
Log P
1.5385764
Molar Refractivity
86.9276
Polarizability
32.13609
Polar Surface Area
98.83
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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