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 BAQXDWDIYKMEIK-CXUHLZMHSA-N
Smiles CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)C(=O)\C=C\c5ccc(cc5)[N+](=O)[O-]
InChI
InChI=1S/C26H20N4O5S/c1-17-26-25(22-5-3-4-6-24(22)36(34,35)28(26)2)27-29(17)20-14-10-19(11-15-20)23(31)16-9-18-7-12-21(13-8-18)30(32)33/h3-16H,1-2H3/b16-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20N4O5S
Molecular Weight 500.53
AlogP 4.78
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 126.47
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2263442
PubChem 76333978