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 SGHNNZZOCOOHOF-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)C2C(=C(N)Oc3c2c(nn3c4ccc(F)cc4)C(F)(F)F)C#N
InChI
InChI=1S/C21H14F4N4O/c1-11-2-4-12(5-3-11)16-15(10-26)19(27)30-20-17(16)18(21(23,24)25)28-29(20)14-8-6-13(22)7-9-14/h2-9,16H,27H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14F4N4O
Molecular Weight 414.36
AlogP 5.28
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 76.86
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2298277
PubChem 76313301