Geometry & MOs

Info

ID:	132542
PubChem CID:	51376711
Reduced:	N2O4C21H29 (1)
Stoich.:	A2B4C21D29 (1)
Weight, g/mol:	415.091201
ΔH_f, kcal/mol:	-158.24
Dipole, Da:	2.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.861264
Charge, e:	-2

Chem-info

IUPAC name:

(5R,6E)-3-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)-6-(1-oxidobutylidene)-5-thiophen-2-ylcyclohexen-1-olate

Drug info:

PubChemData

Smile

C[C@@H](CNC=C1C(=O)CC(CC1=O)(C)C)N=CC2=C(CC(CC2=O)(C)C)[O-]

DOS

IR

Vibrations