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 YTUNJXMCCJDNGX-UHFFFAOYSA-N
Smiles Clc1ccc(NC2=C(C#N)C(=N)N3C(=N2)Sc4cc(Cl)ccc34)cc1
InChI
InChI=1S/C17H9Cl2N5S/c18-9-1-4-11(5-2-9)22-16-12(8-20)15(21)24-13-6-3-10(19)7-14(13)25-17(24)23-16/h1-7,21-22H

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H9Cl2N5S
Molecular Weight 386.26
AlogP 5.27
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 100.57
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2297522