Geometry & MOs

Info

ID:	81890
PubChem CID:	49855309
Reduced:	NO4H27C28 (1)
Stoich.:	AB4C27D28 (1)
Weight, g/mol:	426.251858
ΔH_f, kcal/mol:	-78.21
Dipole, Da:	7.24
IP(EA), eV:	-8.49(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)OCCN4CCCC4)C5=CC=CC=C5

DOS

IR

Vibrations