Geometry & MOs

Info

ID:	64342
PubChem CID:	29199201
Reduced:	SO3N4C23H31 (1)
Stoich.:	AB3C4D23E31 (1)
Weight, g/mol:	290.126657
ΔH_f, kcal/mol:	-32.86
Dipole, Da:	6.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752322
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]-N-phenylacetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)S(=O)(=O)NC[C@H](C2=CNC3=CC=CC=C32)N4CC[NH+](CC4)C

DOS

IR

Vibrations