2-(4-(4-((7-CHLOROQUINOLIN-4-YL)CARBAMOTHIOYL)PIPERAZIN-1-YL)-6-((4-NITROPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)HYDRAZINECARBOXAMIDE

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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 LWCWGJNXYXUOIJ-UHFFFAOYSA-N
Smiles NC(=O)NNc1nc(Nc2ccc(cc2)[N+](=O)[O-])nc(n1)N3CCN(CC3)C(=S)Nc4ccnc5cc(Cl)ccc45
InChI
InChI=1S/C24H23ClN12O3S/c25-14-1-6-17-18(7-8-27-19(17)13-14)29-24(41)36-11-9-35(10-12-36)23-31-21(30-22(32-23)34-33-20(26)38)28-15-2-4-16(5-3-15)37(39)40/h1-8,13H,9-12H2,(H3,26,33,38)(H,27,29,41)(H2,28,30,31,32,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23ClN12O3S
Molecular Weight 595.04
AlogP 5.58
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 227.16
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2296863
PubChem 73426707
CONTENTS