Geometry & MOs

Info

ID:	393449
PubChem CID:	135020620
Reduced:	BrO4C18H19 (1)
Stoich.:	AB4C18D19 (1)
Weight, g/mol:	275.2613
ΔH_f, kcal/mol:	-99.28
Dipole, Da:	2.92
IP(EA), eV:	-8.66(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S,4aS,5S,8aR)-2,3-dimethyl-5-[(1E,3E)-octa-1,3-dienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)/C=C/C(C2=CC(=C(C=C2Br)OC)OC)O

DOS

IR

Vibrations