Molecule

ID:33989

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₄O₂
Molecular Mass
308.33454
Exact Mass
308.12732577
Charge
0
InChI
InChI=1S/C17H16N4O2/c18-13-14-12-16(21(22)23)6-7-17(14)20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,12H,8-11H2
InChIKey
SOZFFYQRCNJDOU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCN(CC1)c1ccccc1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCN(CC2)c2ccccc2)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.6134145
LogD (pH = 7.4)
3.6155822
Log P
3.61561
Molar Refractivity
90.0815
Polarizability
32.53156
Polar Surface Area
76.09
Rotatable Bonds
3
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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