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 MRKLYJKFBKDRFM-UHFFFAOYSA-N
Smiles Fc1cc(ccc1Cl)n2cc(Cn3c4ccccc4c5nc6ccccc6nc35)nn2
InChI
InChI=1S/C23H14ClFN6/c24-17-10-9-15(11-18(17)25)31-13-14(28-29-31)12-30-21-8-4-1-5-16(21)22-23(30)27-20-7-3-2-6-19(20)26-22/h1-11,13H,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H14ClFN6
Molecular Weight 428.85
AlogP 6.05
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 61.42
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2297894
PubChem 72195137