Geometry & MOs

Info

ID:	403580
PubChem CID:	135060907
Reduced:	BrO4H31C32 (1)
Stoich.:	AB4C31D32 (1)
Weight, g/mol:	497.183838
ΔH_f, kcal/mol:	-85.6
Dipole, Da:	3.02
IP(EA), eV:	-8.92(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-[(2S,4S,5S)-2,5-dimethyl-4-phenyl-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] 4-nitrobenzoate

Drug info:

PubChemData

Smile

CC[C@H]1[C@](O[C@H](O1)CC)(C2=CC(=C(CC2)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)Br

DOS

IR

Vibrations