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 PMCPEVDDEWYYKJ-QUIJNWHWSA-N
Smiles COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)c6ccc(Cl)cc6)c7cc8OCOc8cc47
InChI
InChI=1S/C33H23ClN2O7/c1-39-27-11-17(10-24-30(27)36-23-5-3-2-4-22(23)35-24)28-19-12-25-26(42-15-41-25)13-20(19)31(21-14-40-33(38)29(21)28)43-32(37)16-6-8-18(34)9-7-16/h2-13,21,28-29,31H,14-15H2,1H3/t21-,28+,29-,31+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H23ClN2O7
Molecular Weight 595.0
AlogP 6.08
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 5.0
Polar Surface Area 106.07
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2268872
PubChem 76330431