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 PQWOTXFUZNCHGT-UHFFFAOYSA-N
Smiles OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCC(CC4)N5CCCCC5)c(cc3C1=O)[N+](=O)[O-]
InChI
InChI=1S/C26H27FN4O5/c27-17-4-6-19(7-5-17)30-16-21(26(33)34)25(32)20-14-24(31(35)36)23(15-22(20)30)29-12-8-18(9-13-29)28-10-2-1-3-11-28/h4-7,14-16,18H,1-3,8-13H2,(H,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27FN4O5
Molecular Weight 494.51
AlogP 1.01
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 109.91
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL460329
PubChem 25197543