6-HYDROXY-1-(2-HYDROXYETHYL)-4-OXO-1,4-DIHYDRO-[1,7]PHENANTHROLINE-3-CARBOXYLICACID [4-(2-CYNO-4-NITROPHENYLSULFAMOYL)PHENYL]AMIDE

/static/temp/default.svg Search structure
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 RWTKYZADKPACHW-UHFFFAOYSA-N
Smiles OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3C#N)[N+](=O)[O-])C(=O)c4cc(O)c5ncccc5c14
InChI
InChI=1S/C28H20N6O8S/c29-14-16-12-18(34(39)40)5-8-23(16)32-43(41,42)19-6-3-17(4-7-19)31-28(38)22-15-33(10-11-35)26-20-2-1-9-30-25(20)24(36)13-21(26)27(22)37/h1-9,12-13,15,32,35-36H,10-11H2,(H,31,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H20N6O8S
Molecular Weight 600.56
AlogP 1.98
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 226.92
Molecular species ZWITTERION
Aromatic Rings 4.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2260778
PubChem 76330139
CONTENTS