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

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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 GZRFRRCPFZMIHP-UHFFFAOYSA-N
Smiles OCCN1C=C(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3)[N+](=O)[O-])C(=O)c4cc(Cl)c5ncccc5c14
InChI
InChI=1S/C27H20ClN5O7S/c28-23-14-21-25(20-2-1-11-29-24(20)23)32(12-13-34)15-22(26(21)35)27(36)30-16-5-9-19(10-6-16)41(39,40)31-17-3-7-18(8-4-17)33(37)38/h1-11,14-15,31,34H,12-13H2,(H,30,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H20ClN5O7S
Molecular Weight 594.0
AlogP 3.01
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 182.9
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2260793
PubChem 76326497
CONTENTS