Geometry & MOs

Info

ID:	170905
PubChem CID:	75297614
Reduced:	SO3N7C21H30 (1)
Stoich.:	AB3C7D21E30 (1)
Weight, g/mol:	292.142307
ΔH_f, kcal/mol:	-76.71
Dipole, Da:	3.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.951203
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-(4-nitrophenyl)pyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)NC(=O)C(C)SC2=NC(=NC3=[N+](C(=O)N(C(=O)C23)C)C)C(C)(C)C

DOS

IR

Vibrations