Geometry & MOs

Info

ID:	170980
PubChem CID:	75307582
Reduced:	NO3C25H27 (1)
Stoich.:	AB3C25D27 (1)
Weight, g/mol:	406.214409
ΔH_f, kcal/mol:	-50.24
Dipole, Da:	3.29
IP(EA), eV:	-8.84(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-(4-tert-butylphenyl)but-1-en-3-ynyl]-7-methoxy-3,4-dihydro-1H-isochromen-3-yl]ethane-1,2-diol

Drug info:

PubChemData

Smile

CC1=CCC(OC2(C1)C3=CC=CC=C3N(C2=O)CC4CC4)COC5=CC=CC=C5

DOS

IR

Vibrations