ETHYL 4-((1-METHYL-1H-BENZO[D]IMIDAZOL-2-YL)METHOXY)BENZOATE

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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 IFLHGPQAHLPZAS-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccc(OCc2nc3ccccc3n2C)cc1
InChI
InChI=1S/C18H18N2O3/c1-3-22-18(21)13-8-10-14(11-9-13)23-12-17-19-15-6-4-5-7-16(15)20(17)2/h4-11H,3,12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N2O3
Molecular Weight 310.35
AlogP 3.52
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 53.35
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2287565
PubChem 76327383
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