Geometry & MOs

Info

ID:	165532
PubChem CID:	74561601
Reduced:	ON4C28H31 (1)
Stoich.:	AB4C28D31 (1)
Weight, g/mol:	195.095595
ΔH_f, kcal/mol:	51.68
Dipole, Da:	6.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.774867
Charge, e:	1

Chem-info

IUPAC name:

pyridin-2-ylmethyl(thiolan-3-yl)azanium

Drug info:

PubChemData

Smile

CC1CC(=[N+]2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)NC(=C5C=CC=CC5=O)N1

DOS

IR

Vibrations