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 YCMAZOOSVKUMJN-UHFFFAOYSA-N
Smiles Cc1c(csc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccc(O)cc4
InChI
InChI=1S/C20H15ClFN3OS/c1-11-14(12-6-8-13(26)9-7-12)10-27-18(11)20-23-19(24-25(20)2)17-15(21)4-3-5-16(17)22/h3-10,26H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15ClFN3OS
Molecular Weight 399.87
AlogP 5.93
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 79.18
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2251654
PubChem 22065139
SureChEMBL SCHEMBL6074574