Geometry & MOs

Info

ID:	83352
PubChem CID:	49857482
Reduced:	BrPO2H24C26 (1)
Stoich.:	ABC2D24E26 (1)
Weight, g/mol:	452.15622
ΔH_f, kcal/mol:	-7.71
Dipole, Da:	12.24
IP(EA), eV:	-6.9(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S)-2-[(3R)-3-(7-bromo-5,6-dimethoxy-1-benzofuran-2-yl)butyl]-1,3,3-trimethylcyclohexan-1-ol

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O.[Br-]

DOS

IR

Vibrations