Molecule

ID:6200

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₈N₆
Molecular Mass
366.41852
Exact Mass
366.15929461
Charge
0
InChI
InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
InChIKey
YIBOMRUWOWDFLG-ONEGZZNKSA-N
Canonic Smiles
N#C/C=C/c1cc(C)c(c(c1)C)Nc1ccnc(n1)Nc1ccc(cc1)C#N
Isomeric Smiles
c1(c(c(cc(c1)/C=C/C#N)C)Nc1ccnc(n1)Nc1ccc(cc1)C#N)C
Calculated Properties
JChem
LogD (pH = 7.4)
5.47
LogD (pH = 5.5)
5.44
Log P
5.47
Rotatable Bonds
5
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
false
Acid pKa
4.44
Polar Surface Area
97.42
Polarizability
40.80
Molar Refractivity
111.74
LOG S
-6.41
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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