(Z)-2-CHLORO-5-((2-(2-(5-METHYLTHIOPHEN-2-YL)-1-NITROVINYL)-4,5-DIHYDROIMIDAZOL-1-YL)METHYL)PYRIDINE HYDROCHLORIC ACID SALT

/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 FLROHZVZQGBNKI-ZXDBEMHSSA-N
Smiles Cl.Cc1ccc(\C=C(\C2=NCCN2Cc3ccc(Cl)nc3)/[N+](=O)[O-])s1
InChI
InChI=1S/C16H15ClN4O2S.ClH/c1-11-2-4-13(24-11)8-14(21(22)23)16-18-6-7-20(16)10-12-3-5-15(17)19-9-12;/h2-5,8-9H,6-7,10H2,1H3;1H/b14-8-;

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16Cl2N4O2S
Molecular Weight 399.29
AlogP 2.94
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 102.55
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2229187
PubChem 25208384
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