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 VFSBKSFLIFUBGE-UHFFFAOYSA-N
Smiles CCc1cc(C)cc(CC)c1C2=C(OC(=O)OC(C)C)N3CCOCCN3C2=O
InChI
InChI=1S/C22H30N2O5/c1-6-16-12-15(5)13-17(7-2)18(16)19-20(25)23-8-10-27-11-9-24(23)21(19)29-22(26)28-14(3)4/h12-14H,6-11H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H30N2O5
Molecular Weight 402.48
AlogP 4.48
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 68.31
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2270364
PubChem 76308729