5-AMINO-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-7-(4-METHOXYPHENYL)-8-NITRO-1,2,3,7-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6-CARBONITRILE

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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 ZBWGARSUSKOGFE-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C2C(=C(N)N3CCN(Cc4ccc(Cl)nc4)C3=C2[N+](=O)[O-])C#N
InChI
InChI=1S/C21H19ClN6O3/c1-31-15-5-3-14(4-6-15)18-16(10-23)20(24)27-9-8-26(21(27)19(18)28(29)30)12-13-2-7-17(22)25-11-13/h2-7,11,18H,8-9,12,24H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19ClN6O3
Molecular Weight 438.87
AlogP 2.9
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 124.22
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2227897
PubChem 45278447
CONTENTS