1,6-BIS[1-(2-CHLORO-5-THIAZOLYLMETHYL)-2-NITROIMINOIMIDAZOLIDIN-3-YL]HEXANE

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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 OICQXPKLLFNGAD-GAHATOAQSA-N
Smiles [O-][N+](=O)\N=C/1\N(CCCCCCN2CCN(Cc3cnc(Cl)s3)/C/2=N/[N+](=O)[O-])CCN1Cc4cnc(Cl)s4
InChI
InChI=1S/C20H26Cl2N10O4S2/c21-17-23-11-15(37-17)13-29-9-7-27(19(29)25-31(33)34)5-3-1-2-4-6-28-8-10-30(20(28)26-32(35)36)14-16-12-24-18(22)38-16/h11-12H,1-10,13-14H2/b25-19-,26-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26Cl2N10O4S2
Molecular Weight 605.52
AlogP 7.08
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 13.0
Polar Surface Area 211.58
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2287963
PubChem 22504695
CONTENTS