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 YZMZGIBVYWYVPB-CSKMKTBNSA-N
Smiles COc1cc(cc(OC)c1OC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35
InChI
InChI=1S/C28H22N2O12/c1-37-22-7-14(24-19-10-21-20(40-12-41-21)6-13(19)3-16-11-39-28(32)25(16)24)8-23(38-2)26(22)42-27(31)15-4-17(29(33)34)9-18(5-15)30(35)36/h4-10,16,24-25H,3,11-12H2,1-2H3/t16-,24+,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22N2O12
Molecular Weight 578.48
AlogP 4.45
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 8.0
Polar Surface Area 181.16
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2230030
PubChem 44247788