Molecule

ID:5978

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₈
Molecular Mass
348.405
Exact Mass
348.18109268
Charge
0
InChI
InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)
InChIKey
BIFHJPUTQBOBGJ-UHFFFAOYSA-N
Canonic Smiles
CCN1CCN(CC1)c1nc(Nc2ccccc2)n2c(n1)c(C#N)cn2
Isomeric Smiles
n1cc(c2n1c(nc(n2)N1CCN(CC1)CC)Nc1ccccc1)C#N
Calculated Properties
JChem
Acid pKa
15.458667
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.8523882
LogD (pH = 7.4)
2.5261846
Log P
2.9374824
Molar Refractivity
111.8021
Polarizability
37.057896
Polar Surface Area
85.38
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.81
LOG S
-3.34
Solubility (Water)
1.59e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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