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AG-690/40696684 is not available from stock
(request for resupply)

Compound details
Formula:		C17 H14 Br N5 O3 S
Weight:		448.3
Chiral info:		Not available
Name:		N-{2-bromo-4-nitrophenyl}-2-{[3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide
SMILES:		Cc1cccc(c1)c2n[nH]c(n2)SCC(=O)Nc3ccc(cc3Br)[N+](=O)[O-]
InChI^TM:		InChI=1S/C17H14BrN5O3S/c1-10-3-2-4-11(7-10)16-20-17(22-21-16)27-9-15(24)19-14-6-5-12(23(25)26)8-13(14)18/h2-8H,9H2,1H3,(H,19,24)(H,20,21,22)
InChIKey^TM:		RNQVGRDQILFUGD-UHFFFAOYSA-N

Toxicity predictions
Rat Oral LD₅₀:		1280 mg/Kg
Chronic LOAEL:		55.6 mg/Kg
AMES Mutagenicity:		1

Chemical properties calculations
LogP:	3.82	H-acceptors: 5
LogS:	-6.12	H-donors: 2
tPSA:	139.11 Å²	Rotatable bonds: 7

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Disclaimer: Predicted physical and biological properties, such as toxicity, mentioned on this website are indicative only and may not be relied upon in any way. Liability for damages of any kind resulting from reliance on these properties is expressly rejected.