Molecule

ID:66484

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)18-10-8-17(9-11-18)12-13-4-6-14(7-5-13)19(21)22/h4-7H,8-12H2,1-3H3
InChIKey
XWWBHMXIEAVTGS-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
N1(CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-])C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.9759836
LogD (pH = 7.4)
2.5845864
Log P
2.6018915
Molar Refractivity
86.6717
Polarizability
33.328102
Polar Surface Area
75.92
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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