Geometry & MOs

Info

ID:	124918
PubChem CID:	50903324
Reduced:	BrNO4H14C16 (1)
Stoich.:	ABC4D14E16 (1)
Weight, g/mol:	330.085186
ΔH_f, kcal/mol:	-109.05
Dipole, Da:	3.89
IP(EA), eV:	-9.26(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4S,7S,7aS)-4-(hydroxymethyl)-7-methyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

Drug info:

PubChemData

Smile

C[C@@]12C=C[C@](O1)([C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)Br)CO

DOS

IR

Vibrations