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 ABWWSKGZEDOCHF-VGOFMYFVSA-N
Smiles Oc1ccc(\C=C\C(=O)N2N=C(OC2c3cc4ccccc4nc3Cl)c5ccc(cc5)[N+](=O)[O-])cc1
InChI
InChI=1S/C26H17ClN4O5/c27-24-21(15-18-3-1-2-4-22(18)28-24)26-30(23(33)14-7-16-5-12-20(32)13-6-16)29-25(36-26)17-8-10-19(11-9-17)31(34)35/h1-15,26,32H/b14-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H17ClN4O5
Molecular Weight 500.89
AlogP 5.77
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 120.83
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2236895
PubChem 76318984