Geometry & MOs

Info

ID:	174859
PubChem CID:	75823371
Reduced:	ClFOSN2H11C14 (1)
Stoich.:	ABCDE2F11G14 (1)
Weight, g/mol:	342.164009
ΔH_f, kcal/mol:	-24.72
Dipole, Da:	3.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.236518
Charge, e:	1

Chem-info

IUPAC name:

N-[[6-(azepan-1-yl)pyridin-1-ium-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide

Drug info:

PubChemData

Smile

CC(C1=CC(=C(C=C1)F)Cl)NC(=C2C=CC=NC2=S)[O-]

DOS

IR

Vibrations