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

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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 GKQHSEANHDVITF-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C2N3CCN(Cc4ccc(Cl)nc4)C3=C(C(c5occc5)C2(C#N)C#N)[N+](=O)[O-]
InChI
InChI=1S/C26H21ClN6O4/c1-36-19-7-5-18(6-8-19)24-26(15-28,16-29)22(20-3-2-12-37-20)23(33(34)35)25-31(10-11-32(24)25)14-17-4-9-21(27)30-13-17/h2-9,12-13,22,24H,10-11,14H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H21ClN6O4
Molecular Weight 516.94
AlogP 3.91
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 135.13
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2229095
PubChem 46221783
CONTENTS