Molecule

ID:51773

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₄O₆
Molecular Mass
352.3425
Exact Mass
352.13828438
Charge
0
InChI
InChI=1S/C15H20N4O6/c1-15(2,3)25-14(22)18-6-4-17(5-7-18)12-11(13(20)21)8-10(9-16-12)19(23)24/h8-9H,4-7H2,1-3H3,(H,20,21)
InChIKey
BXPDSSDKTZYQFY-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ncc(cc1C(=O)O)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
c1(c(ncc([N+](=O)[O-])c1)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1101775
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.39823675
LogD (pH = 7.4)
-1.2900138
Log P
1.8029066
Molar Refractivity
88.9746
Polarizability
32.729614
Polar Surface Area
128.79
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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