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 BSXJAKMYXBOKTK-UHFFFAOYSA-N
Smiles Fc1ccccc1N2CCN(CC2)c3cc(c4ccccc4)c(C#N)c5nc6ccc(Cl)cc6n35
InChI
InChI=1S/C28H21ClFN5/c29-20-10-11-24-26(16-20)35-27(34-14-12-33(13-15-34)25-9-5-4-8-23(25)30)17-21(19-6-2-1-3-7-19)22(18-31)28(35)32-24/h1-11,16-17H,12-15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H21ClFN5
Molecular Weight 481.95
AlogP 6.93
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 47.57
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2260824
PubChem 76319304