Geometry & MOs

Info

ID:	222606
PubChem CID:	85305611
Reduced:	NO3C24H29 (1)
Stoich.:	AB3C24D29 (1)
Weight, g/mol:	379.02416
ΔH_f, kcal/mol:	-92.94
Dipole, Da:	0.94
IP(EA), eV:	-8.99(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[1-(2-phenylsulfanylethyl)pyridin-1-ium-3-yl]prop-2-enoate;bromide

Drug info:

PubChemData

Smile

CCOC(=O)C=CCC1=CC=CC=C1C2(CCN(CC2)CC3=CC=CC=C3)O

DOS

IR

Vibrations