Geometry & MOs

Info

ID:	145028
PubChem CID:	53450432
Reduced:	NO6H18C20 (1)
Stoich.:	AB6C18D20 (1)
Weight, g/mol:	500.114555
ΔH_f, kcal/mol:	-131.41
Dipole, Da:	14.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.075664
Charge, e:	-1

Chem-info

IUPAC name:

2-[[2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-2-(4-hydroxyphenyl)acetate

Drug info:

PubChemData

Smile

C[NH+]1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

DOS

IR

Vibrations