Geometry & MOs

Info

ID:	193902
PubChem CID:	78452231
Reduced:	SN3O3C23H32 (1)
Stoich.:	AB3C3D23E32 (1)
Weight, g/mol:	219.125929
ΔH_f, kcal/mol:	-77.19
Dipole, Da:	8.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.010295
Charge, e:	0

Chem-info

IUPAC name:

2-(2-phenylethyl)pyrrolidin-1-ium-2-carboxylate

Drug info:

PubChemData

Smile

CCCS(=O)(=O)N1CC2CC(C1)C3=CC=C(C(=O)N3C2)C4=CC=CC=C4C[NH+](C)C

DOS

IR

Vibrations