Molecule

ID:5684

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈N₄
Molecular Mass
314.38372
Exact Mass
314.1531466
Charge
0
InChI
InChI=1S/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)
InChIKey
KKYYLKPGILUPOA-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1Nc1ncc(n2c1cnc2)c1ccccc1)C
Isomeric Smiles
Cc1cccc(c1Nc1c2cncn2c(cn1)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
15.897824
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2959087
LogD (pH = 7.4)
3.7604969
Log P
3.8221858
Molar Refractivity
98.0756
Polarizability
38.379883
Polar Surface Area
42.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.96
LOG S
-4.89
Solubility (Water)
4.03e-03 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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