N-(1-(1-BENZOYL-2-TERT-BUTYL-2-(4-METHOXYBENZOYL)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 APPNJENDJRFKCY-QVTSOHHYSA-N
Smiles COc1ccc(cc1)C(=O)N(N(SN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])C(=O)c4ccccc4)C(C)(C)C
InChI
InChI=1S/C28H30ClN7O5S/c1-28(2,3)34(25(37)22-11-13-23(41-4)14-12-22)35(26(38)21-8-6-5-7-9-21)42-33-17-16-32(27(33)31-36(39)40)19-20-10-15-24(29)30-18-20/h5-15,18H,16-17,19H2,1-4H3/b31-27-

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H30ClN7O5S
Molecular Weight 612.1
AlogP 6.75
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 10.0
Polar Surface Area 152.69
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2228426
PubChem 46183143
CONTENTS