Molecule

ID:116875

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₄O₄
Molecular Mass
358.39168
Exact Mass
358.1641052
Charge
0
InChI
InChI=1S/C18H22N4O4/c1-18(2,3)26-17(23)21-10-8-20(9-11-21)15-4-5-16(22(24)25)14-12-19-7-6-13(14)15/h4-7,12H,8-11H2,1-3H3
InChIKey
WQENZHTVBYJZGF-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ccc(c2c1ccnc2)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
[N+](=O)(c1c2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)cc1)ccnc2)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.5398886
LogD (pH = 7.4)
2.540337
Log P
2.5403428
Molar Refractivity
97.8551
Polarizability
37.699852
Polar Surface Area
91.49
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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