Geometry & MOs

Info

ID:	52884
PubChem CID:	14709140
Reduced:	ClFeNSO4C19H19 (1)
Stoich.:	ABCDE4F19G19 (1)
Weight, g/mol:	448.007268
ΔH_f, kcal/mol:	-14.67
Dipole, Da:	8.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.087521
Charge, e:	-1

Chem-info

IUPAC name:

(6R)-6-[(1S)-1-(benzenesulfonyl)-1-chloroethyl]-N-hydroxycyclohexa-2,4-dien-1-imine oxide;cyclopenta-1,3-diene;iron

Drug info:

PubChemData

Smile

C[C@@]([C@@H]\1C=CC=C/C1=[N+](\O)/[O-])(S(=O)(=O)C2=CC=CC=C2)Cl.[CH-]1C=CC=C1.[Fe]

DOS

IR

Vibrations