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 ODJJELUHBZQJJR-UHFFFAOYSA-N
Smiles COc1cc(ccc1O)C2CC(=NN2)C(=NNc3ccc(cc3)[N+](=O)[O-])C4=NNC(C4)c5ccc(O)c(OC)c5
InChI
InChI=1S/C27H27N7O6/c1-39-25-11-15(3-9-23(25)35)19-13-21(31-29-19)27(33-28-17-5-7-18(8-6-17)34(37)38)22-14-20(30-32-22)16-4-10-24(36)26(12-16)40-2/h3-12,19-20,28-30,35-36H,13-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27N7O6
Molecular Weight 545.55
AlogP 3.52
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 177.91
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2263052