Molecule

ID:1713

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₂N₄O₂
Molecular Mass
398.45708
Exact Mass
398.17427596
Charge
0
InChI
InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)
InChIKey
UQHKJRCFSLMWIA-UHFFFAOYSA-N
Canonic Smiles
NCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C
Isomeric Smiles
Cn1c2c(c(C3=C(c4cn(CCCN)c5ccccc45)C(=O)NC3=O)c1)cccc2
Calculated Properties
JChem
Acid pKa
9.613818
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.41742817
LogD (pH = 7.4)
-0.047081724
Log P
1.6893204
Molar Refractivity
117.0372
Polarizability
46.937805
Polar Surface Area
82.05
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.25
LOG S
-4.1
Solubility (Water)
3.18e-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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