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 OSRYQVAQOURJRZ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)c2csc(n2)N3N=C(CC3c4oc(cc4)c5ccc(Cl)cc5)c6ccccc6
InChI
InChI=1S/C28H19ClN4O3S/c29-21-10-6-20(7-11-21)26-14-15-27(36-26)25-16-23(18-4-2-1-3-5-18)31-32(25)28-30-24(17-37-28)19-8-12-22(13-9-19)33(34)35/h1-15,17,25H,16H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H19ClN4O3S
Molecular Weight 526.99
AlogP 7.78
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 115.68
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2282746
PubChem 76330851