6-CHLORO-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 DYXZNZGIJPONKY-UHFFFAOYSA-N
Smiles OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3C#N)[N+](=O)[O-])C(=O)c4cc(Cl)c5ncccc5c14
InChI
InChI=1S/C28H19ClN6O7S/c29-23-13-21-26(20-2-1-9-31-25(20)23)34(10-11-36)15-22(27(21)37)28(38)32-17-3-6-19(7-4-17)43(41,42)33-24-8-5-18(35(39)40)12-16(24)14-30/h1-9,12-13,15,33,36H,10-11H2,(H,32,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H19ClN6O7S
Molecular Weight 619.0
AlogP 2.88
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 206.69
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2260767
PubChem 76315613
CONTENTS