Geometry & MOs

Info

ID:	52568
PubChem CID:	12015488
Reduced:	BrNOC21H30 (1)
Stoich.:	ABCD21E30 (1)
Weight, g/mol:	497.19294
ΔH_f, kcal/mol:	-39.94
Dipole, Da:	2.68
IP(EA), eV:	-8.74(-0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C/C=C/CN1[C@@H](O[C@@H]2C[C@@H](CC[C@H]2C1(C)C)C)C3=CC=CC=C3Br

DOS

IR

Vibrations