Molecule

ID:37549

General Information
Structure
Molecular Formula
C₁₇H₂₁N₃O₆
Molecular Mass
363.36514
Exact Mass
363.14303541
Charge
0
InChI
InChI=1S/C17H21N3O6/c1-17(2,3)26-15(21)18-8-6-11(7-9-18)19-13-10-12(20(23)24)4-5-14(13)25-16(19)22/h4-5,10-11H,6-9H2,1-3H3
InChIKey
JJEFWWNQLXIMJW-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)n1c(=O)oc2c1cc(cc2)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
c1(ccc2c(c1)n(c(=O)o2)C1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.062628
LogD (pH = 7.4)
2.062628
Log P
2.062628
Molar Refractivity
91.8563
Polarizability
34.899986
Polar Surface Area
104.9
Rotatable Bonds
4
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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