Geometry & MOs

Info

ID:	52567
PubChem CID:	12015487
Reduced:	BrNOC22H32 (1)
Stoich.:	ABCD22E32 (1)
Weight, g/mol:	391.15108
ΔH_f, kcal/mol:	-47.75
Dipole, Da:	2.74
IP(EA), eV:	-8.6(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4aS,7R,8aR)-2-(2-bromophenyl)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](N(C2(C)C)CC=C(C)C)C3=CC=CC=C3Br

DOS

IR

Vibrations