5-CHLORO-2-{2-METHYL-4-[5-NITRO-1-(4-NITROBENZENESULFONYL)-2-OXO-1,2-DIHYDRO-INDOL-3-YLIDENEAMINO]-PHENYL}-ISOINDOLE-1,3-DIONE

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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 SYSJGCYHWYKYEN-ZXPTYKNPSA-N
Smiles Cc1cc(ccc1N2C(=O)c3ccc(Cl)cc3C2=O)\N=C\4/C(=O)N(c5ccc(cc45)[N+](=O)[O-])S(=O)(=O)c6ccc(cc6)[N+](=O)[O-]
InChI
InChI=1S/C29H16ClN5O9S/c1-15-12-17(3-10-24(15)32-27(36)21-9-2-16(30)13-22(21)28(32)37)31-26-23-14-19(35(41)42)6-11-25(23)33(29(26)38)45(43,44)20-7-4-18(5-8-20)34(39)40/h2-14H,1H3/b31-26-

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H16ClN5O9S
Molecular Weight 645.98
AlogP 5.41
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 6.0
Polar Surface Area 204.2
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2282975
CONTENTS