Geometry & MOs

Info

ID:	222042
PubChem CID:	85293584
Reduced:	NO2C34H37 (1)
Stoich.:	AB2C34D37 (1)
Weight, g/mol:	491.09435
ΔH_f, kcal/mol:	-14.04
Dipole, Da:	3.62
IP(EA), eV:	-8.46(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-bromo-1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine

Drug info:

PubChemData

Smile

CC12CC(C3C(C1CCC2OCC4=CC=CC=C4)CCC5=C3C=CC(=C5)OCC6=CC=CC=C6)CC#N

DOS

IR

Vibrations