Molecule

ID:118833

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆N₄O
Molecular Mass
328.36724
Exact Mass
328.13241115
Charge
0
InChI
InChI=1S/C20H16N4O/c25-13-6-7-14-15(8-10-22-17(14)12-13)19-18-5-3-11-24(18)23-20(19)16-4-1-2-9-21-16/h1-2,4,6-10,12,25H,3,5,11H2
InChIKey
ZDNICFYNWASODE-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)nccc2c1c2CCCn2nc1c1ccccn1
Isomeric Smiles
c1(c(nn2c1CCC2)c1ncccc1)c1c2c(cc(cc2)O)ncc1
Calculated Properties
JChem
Acid pKa
8.681499
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3336735
LogD (pH = 7.4)
3.3298397
Log P
3.352225
Molar Refractivity
106.1772
Polarizability
40.13675
Polar Surface Area
63.83
Rotatable Bonds
1
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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