Geometry & MOs

Info

ID:	214610
PubChem CID:	85083274
Reduced:	N4C27H29 (1)
Stoich.:	A4B27C29 (1)
Weight, g/mol:	558.225368
ΔH_f, kcal/mol:	140.34
Dipole, Da:	3.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.329761
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[1-(3,4-dimethoxyphenyl)but-2-enyl]-4-hydroxy-5-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

Drug info:

PubChemData

Smile

CN1C=CC=C1C=CC2=CC(=[N+](C(=C2)C=CC3=CC=CN3C)C)C=CC4=CC=CN4C

DOS

IR

Vibrations