Geometry & MOs

Info

ID:	187688
PubChem CID:	77610834
Reduced:	BrSO4C23H25 (1)
Stoich.:	ABC4D23E25 (1)
Weight, g/mol:	490.08134
ΔH_f, kcal/mol:	-132.87
Dipole, Da:	6.45
IP(EA), eV:	-9.04(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[3-(3-bromophenyl)-3-(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfanylpropyl]benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=CC=C1CCC(C2=CC(=CC=C2)Br)SC(CC(=O)O)C3CC3

DOS

IR

Vibrations