Geometry & MOs

Info

ID:	389421
PubChem CID:	134992838
Reduced:	BOC8H20 (1)
Stoich.:	ABC8D20 (1)
Weight, g/mol:	289.03136
ΔH_f, kcal/mol:	-94.38
Dipole, Da:	1.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753897
Charge, e:	0

Chem-info

IUPAC name:

(3S,8aS)-3-(2-bromopropan-2-yl)-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione

Drug info:

PubChemData

Smile

[B-](C)(C)(C(CC)CCC)O

DOS

IR

Vibrations