Molecule

ID:2208

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₄N₄O
Molecular Mass
384.47356
Exact Mass
384.19501141
Charge
0
InChI
InChI=1S/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)
InChIKey
XRHANBWAKSYPEN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccc2c(c1)C(=NCC2)C(C)C
Isomeric Smiles
N=C(N)c1cc2ccc(cc2cc1)C(=O)Nc1cc2c(cc1)CCN=C2C(C)C
Calculated Properties
JChem
Acid pKa
11.75764
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.69732815
LogD (pH = 7.4)
1.6127
Log P
3.5400767
Molar Refractivity
129.5818
Polarizability
45.136494
Polar Surface Area
91.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.79
LOG S
-4.96
Solubility (Water)
4.23e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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