Molecule

ID:33996

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₄O₃
Molecular Mass
338.36052
Exact Mass
338.13789046
Charge
0
InChI
InChI=1S/C18H18N4O3/c1-25-17-4-2-3-15(12-17)20-7-9-21(10-8-20)18-6-5-16(22(23)24)11-14(18)13-19/h2-6,11-12H,7-10H2,1H3
InChIKey
XDVQRGHJMOYKGK-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)N1CCN(CC1)c1ccc(cc1C#N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCN(c3cc(OC)ccc3)CC2)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.457729
LogD (pH = 7.4)
3.457936
Log P
3.4579387
Molar Refractivity
96.5447
Polarizability
35.062817
Polar Surface Area
85.32
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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