2-CHLORO-5-((2-(5-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-1,5-DINITROPENTA-1,4-DIENYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE

/static/temp/default.svg Search structure
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 FJZMKPKOMILCNM-DVPDCJRMSA-N
Smiles [O-][N+](=O)\C(=C\C\C=C(/C1=NCCN1Cc2ccc(Cl)nc2)\[N+](=O)[O-])\C3=NCCN3Cc4ccc(Cl)nc4
InChI
InChI=1S/C23H22Cl2N8O4/c24-20-6-4-16(12-28-20)14-30-10-8-26-22(30)18(32(34)35)2-1-3-19(33(36)37)23-27-9-11-31(23)15-17-5-7-21(25)29-13-17/h2-7,12-13H,1,8-11,14-15H2/b18-2+,19-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22Cl2N8O4
Molecular Weight 545.38
AlogP 2.79
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 10.0
Polar Surface Area 148.62
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2227756
PubChem 45278273
SureChEMBL SCHEMBL890021
CONTENTS