Geometry & MOs

Info

ID:	37580
PubChem CID:	8022408
Reduced:	NO5C12H12 (1)
Stoich.:	AB5C12D12 (1)
Weight, g/mol:	301.107599
ΔH_f, kcal/mol:	-131.56
Dipole, Da:	7.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758349
Charge, e:	-1

Chem-info

IUPAC name:

2-[4,8-dimethyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetate

Drug info:

PubChemData

Smile

C1CN2[C@@H]([C@]34C=C[C@H](O3)[C@@H]([C@H]4C2=O)C(=O)[O-])OC1

DOS

IR

Vibrations