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AI-204/31752036 is available in 277 mg

Compound details
MDL #:		MFCD01313268
Formula:		C11 H12 N2 O6 S2
Weight:		332.36
Chiral info:		Not available
Name:		methyl ({3-nitro-6-[(2-methoxy-2-oxoethyl)sulfanyl]-2-pyridinyl}sulfanyl)acetate
SMILES:		COC(=O)CSc1ccc(c(n1)SCC(=O)OC)[N+](=O)[O-]
InChI^TM:		InChI=1S/C11H12N2O6S2/c1-18-9(14)5-20-8-4-3-7(13(16)17)11(12-8)21-6-10(15)19-2/h3-4H,5-6H2,1-2H3
InChIKey^TM:		YDRKFPMRJKVBGQ-UHFFFAOYSA-N

Toxicity predictions
Rat Oral LD₅₀:		3310 mg/Kg
Chronic LOAEL:		20.7 mg/Kg
AMES Mutagenicity:		1

Chemical properties calculations
LogP:	1.81	H-acceptors: 5
LogS:	-3.56
tPSA:	159.23 Å²	Rotatable bonds: 9

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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.