Geometry & MOs

Info

ID:	139348
PubChem CID:	52514057
Reduced:	ClSO2N3C16H23 (1)
Stoich.:	ABC2D3E16F23 (1)
Weight, g/mol:	353.137556
ΔH_f, kcal/mol:	-48.59
Dipole, Da:	1.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755571
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-(3-methyl-2-nitrobenzoyl)-N-phenylpyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCC[NH+](CC1)CC(=O)N)SC2=CC=CC=C2Cl

DOS

IR

Vibrations