N'-TERT-BUTYL-N'-(3,5-DINITROBENZOYL)-2,2,4-TRIMETHYL-2,3-DIHYDROBENZOFURAN-5-CARBOHYDRAZIDE

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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 IDIDHMIQAUWWQE-UHFFFAOYSA-N
Smiles Cc1c2CC(C)(C)Oc2ccc1C(=O)NN(C(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C
InChI
InChI=1S/C23H26N4O7/c1-13-17(7-8-19-18(13)12-23(5,6)34-19)20(28)24-25(22(2,3)4)21(29)14-9-15(26(30)31)11-16(10-14)27(32)33/h7-11H,12H2,1-6H3,(H,24,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H26N4O7
Molecular Weight 470.48
AlogP 3.92
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 150.27
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2229381
PubChem 42597576
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