N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-3-(1,2-DIBENZOYL-2-TERT-BUTYLHYDRAZINYLTHIO)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 AMFPOMMXRGRGET-BXVZCJGGSA-N
Smiles CC(C)(C)N(N(SN1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-])C(=O)c3ccccc3)C(=O)c4ccccc4
InChI
InChI=1S/C27H28ClN7O4S/c1-27(2,3)33(24(36)21-10-6-4-7-11-21)34(25(37)22-12-8-5-9-13-22)40-32-17-16-31(26(32)30-35(38)39)19-20-14-15-23(28)29-18-20/h4-15,18H,16-17,19H2,1-3H3/b30-26-

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H28ClN7O4S
Molecular Weight 582.07
AlogP 6.77
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 9.0
Polar Surface Area 143.46
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2228434
PubChem 46182899
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