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 FUMCWIYIWMTQLT-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)c2nncn2c3ccc4nc(oc4c3)c5ccccc5
InChI
InChI=1S/C21H13N5O3/c27-26(28)16-8-6-14(7-9-16)20-24-22-13-25(20)17-10-11-18-19(12-17)29-21(23-18)15-4-2-1-3-5-15/h1-13H

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H13N5O3
Molecular Weight 383.36
AlogP 4.25
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 102.56
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2260749
PubChem 76326495