Geometry & MOs

Info

ID:	144622
PubChem CID:	53388084
Reduced:	BrNH20C21 (1)
Stoich.:	ABC20D21 (1)
Weight, g/mol:	558.04448
ΔH_f, kcal/mol:	54.23
Dipole, Da:	1.83
IP(EA), eV:	-9.3(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl (2S,3R)-2-(4-bromophenyl)-3-[(E)-2-(4-chlorophenyl)ethenyl]-3-hydroxy-2-phenylmethoxybutanedioate

Drug info:

PubChemData

Smile

C1CCC(CC1)C2=NC3=CC=CC=C3C(=C2Br)C4=CC=CC=C4

DOS

IR

Vibrations