Geometry & MOs

Info

ID:	44248
PubChem CID:	10502191
Reduced:	NO2S4H17C19 (1)
Stoich.:	AB2C4D17E19 (1)
Weight, g/mol:	419.197569
ΔH_f, kcal/mol:	75.61
Dipole, Da:	7.59
IP(EA), eV:	-7.74(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-1-[2-[(Z)-[(1-methylpyrrol-2-yl)-phenylmethylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylate;chloride

Drug info:

PubChemData

Smile

CC1=C(SC(=C2SC(=C(S2)/C=C/C=C/C3=CC=C(C=C3)[N+](=O)[O-])C)S1)C

DOS

IR

Vibrations