3-(2-(4-CHLOROPHENYL)-1-IODOVINYL)QUINOXALIN-2(1H)-ONE

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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 UCBQZYDPQGBLQV-XFXZXTDPSA-N
Smiles Clc1ccc(\C=C(/I)\C2=Nc3ccccc3NC2=O)cc1
InChI
InChI=1S/C16H10ClIN2O/c17-11-7-5-10(6-8-11)9-12(18)15-16(21)20-14-4-2-1-3-13(14)19-15/h1-9H,(H,20,21)/b12-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H10ClIN2O
Molecular Weight 408.62
AlogP 3.91
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 41.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2262598
PubChem 76315768
CONTENTS