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 BDRKAHRUKQBXHT-UHFFFAOYSA-N
Smiles Cn1c(COc2ccc3OCOc3c2)nc4cc(ccc14)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O5/c1-18-13-4-2-10(19(20)21)6-12(13)17-16(18)8-22-11-3-5-14-15(7-11)24-9-23-14/h2-7H,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13N3O5
Molecular Weight 327.29
AlogP 2.97
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 91.33
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2287785
PubChem 76316499