Geometry & MOs

Info

ID:	52656
PubChem CID:	12015637
Reduced:	BrIOC12H12 (1)
Stoich.:	ABCD12E12 (1)
Weight, g/mol:	333.96214
ΔH_f, kcal/mol:	-16.98
Dipole, Da:	2.06
IP(EA), eV:	-8.98(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9S,13S)-4-chloro-13-iodo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

Drug info:

PubChemData

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C1C[C@@H]2[C@@H]([C@H](C1)OC3=C2C=C(C=C3)Br)I

DOS

IR

Vibrations