Molecule

ID:44733

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅N₃O₅
Molecular Mass
351.3975
Exact Mass
351.17942092
Charge
0
InChI
InChI=1S/C17H25N3O5/c1-17(2,3)25-16(21)19-9-7-18(8-10-19)11-12-24-15-6-4-5-14(13-15)20(22)23/h4-6,13H,7-12H2,1-3H3
InChIKey
WPLIQDFTOUHUPN-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)CCOc1cccc(c1)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
c1ccc(cc1[N+](=O)[O-])OCCN1CCN(CC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.669458
LogD (pH = 7.4)
2.4892135
Log P
2.521468
Molar Refractivity
93.6155
Polarizability
35.87421
Polar Surface Area
87.83
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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