Molecule

ID:5622

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈N₄
Molecular Mass
314.38372
Exact Mass
314.1531466
Charge
0
InChI
InChI=1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)
InChIKey
LPQUIIHPUGDHJK-UHFFFAOYSA-N
Canonic Smiles
Nc1ncccc1NCc1cccc(c1)c1ccc2c(c1)[nH]cc2
Isomeric Smiles
Nc1ncccc1NCc1cccc(c1)c1ccc2cc[nH]c2c1
Calculated Properties
JChem
Acid pKa
16.29123
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.2050843
LogD (pH = 7.4)
3.2887836
Log P
3.4643435
Molar Refractivity
99.9441
Polarizability
39.462822
Polar Surface Area
66.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.93
LOG S
-5.2
Solubility (Water)
1.97e-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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