Geometry & MOs

Info

ID:	85043
PubChem CID:	49871443
Reduced:	O5C16H22 (1)
Stoich.:	A5B16C22 (1)
Weight, g/mol:	440.231122
ΔH_f, kcal/mol:	-206.95
Dipole, Da:	4.84
IP(EA), eV:	-8.25(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R,3S)-6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isochromen-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCOC(=O)C[C@@H]1C2=CC(=C(C=C2C[C@@H](O1)C)OC)OC

DOS

IR

Vibrations