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 TXYUCBUREHHYTQ-UHFFFAOYSA-N
Smiles CC(C)c1ccc(cc1)c2cc(C)c(s2)c3nc(nn3C)c4c(F)cccc4Cl
InChI
InChI=1S/C23H21ClFN3S/c1-13(2)15-8-10-16(11-9-15)19-12-14(3)21(29-19)23-26-22(27-28(23)4)20-17(24)6-5-7-18(20)25/h5-13H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21ClFN3S
Molecular Weight 425.95
AlogP 7.65
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.95
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2251883
PubChem 76322797