2-CHLORO-5-{[(2E)-3-(3-{[(2E)-3-[(6-CHLOROPYRIDIN-3-YL)METHYL]-2-(NITROIMINO)IMIDAZOLIDIN-1-YL]METHYL}PHENYL)-2-(NITROIMINO)IMIDAZOLIDIN-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 AAMQHSYKQGQWQP-AMLXCYGQSA-N
Smiles [O-][N+](=O)\N=C/1\N(Cc2ccc(Cl)nc2)CCN1Cc3cccc(c3)N4CCN(Cc5ccc(Cl)nc5)/C/4=N\[N+](=O)[O-]
InChI
InChI=1S/C25H24Cl2N10O4/c26-22-6-4-19(13-28-22)16-33-9-8-32(24(33)30-36(38)39)15-18-2-1-3-21(12-18)35-11-10-34(25(35)31-37(40)41)17-20-5-7-23(27)29-14-20/h1-7,12-14H,8-11,15-17H2/b30-24+,31-25+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24Cl2N10O4
Molecular Weight 599.43
AlogP 7.67
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 9.0
Polar Surface Area 155.09
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2286695
PubChem 76334580
CONTENTS