Molecule

ID:44400

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₃O₄
Molecular Mass
321.37152
Exact Mass
321.16885623
Charge
0
InChI
InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-10-8-13(9-11-18)17-12-4-6-14(7-5-12)19(21)22/h4-7,13,17H,8-11H2,1-3H3
InChIKey
JXTFWZONKMNENB-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)Nc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
C1CN(CCC1Nc1ccc(cc1)[N+](=O)[O-])C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
16.959393
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3129547
LogD (pH = 7.4)
2.3129594
Log P
2.3129594
Molar Refractivity
88.728
Polarizability
32.9581
Polar Surface Area
87.39
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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