Geometry & MOs

Info

ID:	158971
PubChem CID:	57244324
Reduced:	NSC15H21 (1)
Stoich.:	ABC15D21 (1)
Weight, g/mol:	426.104505
ΔH_f, kcal/mol:	51.8
Dipole, Da:	6.26
IP(EA), eV:	-6.91(0.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(1R,2R,4R)-4-(4-acetyloxyphenyl)sulfanyl-1-(3-acetylsulfanylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)CS1(C=CC(=C1)C2=CC=CC=C2)NC

DOS

IR

Vibrations