Molecule

ID:6243

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉N₅
Molecular Mass
329.39836
Exact Mass
329.16404563
Charge
0
InChI
InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKey
ILAYIAGXTHKHNT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)Nc1nccc(n1)Nc1c(C)cc(cc1C)C
Isomeric Smiles
c1(Nc2nc(Nc3ccc(cc3)C#N)ncc2)c(C)cc(cc1C)C
Calculated Properties
JChem
Acid pKa
12.926171
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
5.4419494
LogD (pH = 7.4)
5.5967746
Log P
5.5991907
Molar Refractivity
100.7994
Polarizability
37.1268
Polar Surface Area
73.63
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.12
LOG S
-4.29
Solubility (Water)
1.70e-02 g/l
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
References
Bioactivity
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