Geometry & MOs

Info

ID:	397782
PubChem CID:	135030725
Reduced:	BrO2H11C13 (1)
Stoich.:	AB2C11D13 (1)
Weight, g/mol:	321.157623
ΔH_f, kcal/mol:	-45.9
Dipole, Da:	1.08
IP(EA), eV:	-9.01(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1R,2S,6S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-hydroxycyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CC2=C(C=CC=C2O)O)Br

DOS

IR

Vibrations