Geometry & MOs

Info

ID:

52570

PubChem CID:

12015491

Reduced:

BrNOC32H36 (1)

Stoich.:

ABCD32E36 (1)

Weight, g/mol:

467.18238

ΔHf, kcal/mol:

16.37

Dipole, Da:

2.3

IP(EA), eV:

 -8.44(0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-2-methyl-3-phenylprop-2-enyl]-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(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5Br

DOS

IR

Vibrations