N,N'-BIS-QUINAZOLIN-4-YLETHYLENE-1,2-DIAMINE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key AVTQTTYKUMFNKT-UHFFFAOYSA-N
Smiles C(CNc1ncnc2ccccc12)Nc3ncnc4ccccc34
InChI
InChI=1S/C18H16N6/c1-3-7-15-13(5-1)17(23-11-21-15)19-9-10-20-18-14-6-2-4-8-16(14)22-12-24-18/h1-8,11-12H,9-10H2,(H,19,21,23)(H,20,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16N6
Molecular Weight 316.36
AlogP 3.29
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 75.62
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2260244
PubChem 76322893
CONTENTS