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 PYCGTQWDBRRREK-UHFFFAOYSA-N
Smiles COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccc(OC)c(c5)[N+](=O)[O-]
InChI
InChI=1S/C24H19N5O6/c1-33-17-10-8-16(9-11-17)28-21(24(30)35-26-28)14-27-19-6-4-3-5-18(19)25-23(27)15-7-12-22(34-2)20(13-15)29(31)32/h3-13H,14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H19N5O6
Molecular Weight 473.44
AlogP 4.6
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 7.0
Polar Surface Area 135.06
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2297405
PubChem 76313222