N-DECYL-4,6-BIS(TRICHLOROMETHYL)-1,3,5-TRIAZIN-2-AMINE

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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 PCLMXHSWFSNYQS-UHFFFAOYSA-N
Smiles CCCCCCCCCCNc1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C15H22Cl6N4/c1-2-3-4-5-6-7-8-9-10-22-13-24-11(14(16,17)18)23-12(25-13)15(19,20)21/h2-10H2,1H3,(H,22,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22Cl6N4
Molecular Weight 471.08
AlogP 7.61
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 50.7
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Nitrosomonas europaea
- 10471.29 - - 36.8

Cross References

Resources Reference
ChEMBL CHEMBL2286872
PubChem 76323770
CONTENTS