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 QRNHROKBYYKACJ-AJHZIAPWSA-N
Smiles COc1cc(cc(OC)c1OC(=O)c2ccc(cc2)[N+](=O)[O-])[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35
InChI
InChI=1S/C28H23NO10/c1-34-22-9-16(10-23(35-2)26(22)39-27(30)14-3-5-18(6-4-14)29(32)33)24-19-11-21-20(37-13-38-21)8-15(19)7-17-12-36-28(31)25(17)24/h3-6,8-11,17,24-25H,7,12-13H2,1-2H3/t17-,24+,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H23NO10
Molecular Weight 533.48
AlogP 4.55
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 7.0
Polar Surface Area 135.34
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2230029
PubChem 44247787