Geometry & MOs

Info

ID:	139427
PubChem CID:	52530038
Reduced:	OSN2C6H7 (2)
Stoich.:	ABC2D6E7 (2)
Weight, g/mol:	340.142307
ΔH_f, kcal/mol:	46.25
Dipole, Da:	5.35
IP(EA), eV:	-8.81(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)/C(=N\OCC2=NN=C(S2)SC)/N

DOS

IR

Vibrations