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 OTLVHHBUSMVVEW-UHFFFAOYSA-N
Smiles OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(Oc4c(cc(cc4[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])c3
InChI
InChI=1S/C22H11F3N2O11/c23-22(24,25)9-4-11(26(33)34)21(12(5-9)27(35)36)37-15-3-8(1-2-13(15)29)20-19(32)18(31)17-14(30)6-10(28)7-16(17)38-20/h1-7,28-30,32H

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H11F3N2O11
Molecular Weight 536.32
AlogP 4.16
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 208.09
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2237246
PubChem 71466619