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 MHXHIBRHWIVYQD-SEFFQDMFSA-N
Smiles Oc1cc(cc(O)c1O)[C@H]2Oc3cc(O)c([131I])c(O)c3C[C@H]2OC(=O)c4cc(O)c(O)c(O)c4
InChI
InChI=1S/C22H17IO11/c23-17-10(24)6-15-9(18(17)29)5-16(21(33-15)7-1-11(25)19(30)12(26)2-7)34-22(32)8-3-13(27)20(31)14(28)4-8/h1-4,6,16,21,24-31H,5H2/t16-,21-/m1/s1/i23+4

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17IO11
Molecular Weight 588.36
AlogP 3.68
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 197.36
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2235644
PubChem 76308050