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 CKHGBPOKEIABGJ-UHFFFAOYSA-N
Smiles NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4ccc(Cl)cc4C(F)(F)F
InChI
InChI=1S/C21H15Cl2F3N6O2/c22-12-2-3-13(15(7-12)21(24,25)26)17-14(8-27)19(28)31-6-5-30(20(31)18(17)32(33)34)10-11-1-4-16(23)29-9-11/h1-4,7,9,17H,5-6,10,28H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15Cl2F3N6O2
Molecular Weight 511.28
AlogP 4.52
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 114.99
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2227898
PubChem 45278446