Geometry & MOs

Info

ID:	386865
PubChem CID:	134983185
Reduced:	FeNPSO7H28C33 (1)
Stoich.:	ABCDE7F28G33 (1)
Weight, g/mol:	247.0667
ΔH_f, kcal/mol:	2.26
Dipole, Da:	8.18
IP(EA), eV:	-8.51(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5R)-5-(4-nitrophenyl)sulfanylcyclohepta-1,3-diene

Drug info:

PubChemData

Smile

[C-]#[O+].[C-]#[O+].C1C[C@H](C=CC=C1)SC2=CC=C(C=C2)[N+](=O)[O-].C1=CC=C(C=C1)OP(OC2=CC=CC=C2)OC3=CC=CC=C3.[Fe]

DOS

IR

Vibrations