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 ZIXGQQPDZQVLCY-UHFFFAOYSA-N
Smiles Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5cc(ccc5O)[N+](=O)[O-]
InChI
InChI=1S/C23H15Cl2N5O6/c1-9-6-16(24)27-14-4-3-11-19(17(9)14)26-8-13(21(11)32)22(33)28-29-20(18(25)23(29)34)12-7-10(30(35)36)2-5-15(12)31/h2-8,18,20,31H,1H3,(H,26,32)(H,28,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H15Cl2N5O6
Molecular Weight 528.3
AlogP 3.05
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 157.44
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2235765
PubChem 71597465