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 BVZMJNLVKDSRTO-UHFFFAOYSA-N
Smiles Clc1ccc2[nH]c(c3ccccc3)c(c4c(C#N)c5nnnn5c6nnnn46)c2c1
InChI
InChI=1S/C19H9ClN10/c20-11-6-7-14-12(8-11)15(16(22-14)10-4-2-1-3-5-10)17-13(9-21)18-23-25-28-30(18)19-24-26-27-29(17)19/h1-8,22H

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H9ClN10
Molecular Weight 412.79
AlogP 2.77
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 125.74
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2259891