N-(1-(2-TERT-BUTYL-2-(3,5-DIMETHYLBENZOYL)-1-(4-ETHYLBENZOYL)HYDRAZINYLTHIO)-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE

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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 OHQIJPWWPDREHI-BVNFUTIRSA-N
Smiles CCc1ccc(cc1)C(=O)N(SN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])N(C(=O)c4cc(C)cc(C)c4)C(C)(C)C
InChI
InChI=1S/C31H36ClN7O4S/c1-7-23-8-11-25(12-9-23)29(41)38(37(31(4,5)6)28(40)26-17-21(2)16-22(3)18-26)44-36-15-14-35(30(36)34-39(42)43)20-24-10-13-27(32)33-19-24/h8-13,16-19H,7,14-15,20H2,1-6H3/b34-30-

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H36ClN7O4S
Molecular Weight 638.18
AlogP 8.68
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 10.0
Polar Surface Area 143.46
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 44.0

Cross References

Resources Reference
ChEMBL CHEMBL2228430
PubChem 46182900
CONTENTS