Molecule

ID:33995

General Information
Structure
Molecular Formula
C₁₈H₁₈N₄O₃
Molecular Mass
338.36052
Exact Mass
338.13789046
Charge
0
InChI
InChI=1S/C18H18N4O3/c1-25-17-5-2-15(3-6-17)20-8-10-21(11-9-20)18-7-4-16(22(23)24)12-14(18)13-19/h2-7,12H,8-11H2,1H3
InChIKey
SKAJBVPTUXUHOM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1C#N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCN(c3ccc(cc3)OC)CC2)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.4498515
LogD (pH = 7.4)
3.457836
Log P
3.4579387
Molar Refractivity
96.5447
Polarizability
35.061672
Polar Surface Area
85.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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