Geometry & MOs

Info

ID:	219447
PubChem CID:	85148683
Reduced:	N3O5C27H28 (1)
Stoich.:	A3B5C27D28 (1)
Weight, g/mol:	510.116212
ΔH_f, kcal/mol:	-67.5
Dipole, Da:	5.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.360497
Charge, e:	0

Chem-info

IUPAC name:

methyl 7-acetyloxy-2-(3,4-diacetyloxyphenyl)-5-(3-methoxy-3-oxoprop-1-enyl)-1-benzofuran-3-carboxylate

Drug info:

PubChemData

Smile

CC(=C)C1CC2=C(O1)C=CC(=C2OC)C3=N[N+]4=C(C5=C3C6=CC(=C(C=C6O5)OC)OC)NCCC4

DOS

IR

Vibrations