Molecule

ID:77317

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)18-9-7-17(8-10-18)12-13-5-4-6-14(11-13)19(21)22/h4-6,11H,7-10,12H2,1-3H3
InChIKey
HWTWAJBOXCYPAM-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)Cc1cccc(c1)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
N1(CCN(Cc2cccc(c2)[N+](=O)[O-])CC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.131901
LogD (pH = 7.4)
2.5913463
Log P
2.6018915
Molar Refractivity
87.6759
Polarizability
33.32815
Polar Surface Area
78.6
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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