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 LDPYVQBJFDEMEV-UHFFFAOYSA-N
Smiles NC1=C(C#N)C(C(=C2N(Cc3ccc(Cl)nc3)CCN12)[N+](=O)[O-])c4ccc(Br)cc4Cl
InChI
InChI=1S/C20H15BrCl2N6O2/c21-12-2-3-13(15(22)7-12)17-14(8-24)19(25)28-6-5-27(20(28)18(17)29(30)31)10-11-1-4-16(23)26-9-11/h1-4,7,9,17H,5-6,10,25H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15BrCl2N6O2
Molecular Weight 522.18
AlogP 4.33
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 114.99
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2228037
PubChem 45278280