Molecule

ID:33980

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₄O₄
Molecular Mass
304.30124
Exact Mass
304.11715501
Charge
0
InChI
InChI=1S/C14H16N4O4/c1-2-22-14(19)17-7-5-16(6-8-17)13-4-3-12(18(20)21)9-11(13)10-15/h3-4,9H,2,5-8H2,1H3
InChIKey
GSZRXMRHQAQEFZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCN(CC1)c1ccc(cc1C#N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCN(C(=O)OCC)CC2)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.9274831
LogD (pH = 7.4)
1.9274831
Log P
1.9274831
Molar Refractivity
80.2264
Polarizability
29.32724
Polar Surface Area
102.39
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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