Molecule

ID:41521

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₄O₂
Molecular Mass
312.3663
Exact Mass
312.1586259
Charge
0
InChI
InChI=1S/C17H20N4O2/c18-16-12-15(6-7-17(16)21(22)23)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,18H2
InChIKey
SAXABBUALRQIHH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1N)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c1cccc(c1)CN1CCN(CC1)c1cc(c(cc1)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
15.820627
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0173116
LogD (pH = 7.4)
2.7717721
Log P
3.4139407
Molar Refractivity
93.1744
Polarizability
34.061733
Polar Surface Area
78.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
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References
Bioactivity
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