Geometry & MOs

Info

ID:	51173
PubChem CID:	12013807
Reduced:	P4H54C57 (1)
Stoich.:	A4B54C57 (1)
Weight, g/mol:	251.97859
ΔH_f, kcal/mol:	159.22
Dipole, Da:	2.54
IP(EA), eV:	-8.27(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R,6R)-6-(4-bromophenyl)-3-oxabicyclo[3.1.0]hexan-2-one

Drug info:

PubChemData

Smile

C1C(C(C(C1CP(C2=CC=CC=C2)C3=CC=CC=C3)CP(C4=CC=CC=C4)C5=CC=CC=C5)CP(C6=CC=CC=C6)C7=CC=CC=C7)CP(C8=CC=CC=C8)C9=CC=CC=C9

DOS

IR

Vibrations