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 MGJTZTLZUQHCDX-UHFFFAOYSA-N
Smiles Cc1c(Br)csc1c2nc(nn2C)c3c(F)cccc3Cl
InChI
InChI=1S/C14H10BrClFN3S/c1-7-8(15)6-21-12(7)14-18-13(19-20(14)2)11-9(16)4-3-5-10(11)17/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10BrClFN3S
Molecular Weight 386.67
AlogP 5.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 58.95
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2251643
PubChem 11749519
SureChEMBL SCHEMBL2933280