Molecule

ID:40660

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉N₃O₃
Molecular Mass
325.36176
Exact Mass
325.14264148
Charge
0
InChI
InChI=1S/C18H19N3O3/c22-14-16-6-7-17(18(12-16)21(23)24)20-10-8-19(9-11-20)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2
InChIKey
AVJTYGUQJUPCJA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c1(c(cc(cc1)C=O)[N+](=O)[O-])N1CCN(CC1)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.0450518
LogD (pH = 7.4)
3.2197814
Log P
3.305369
Molar Refractivity
95.058
Polarizability
34.818024
Polar Surface Area
69.37
Rotatable Bonds
5
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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