Geometry & MOs

Info

ID:	192274
PubChem CID:	78251079
Reduced:	NO8C21H22 (1)
Stoich.:	AB8C21D22 (1)
Weight, g/mol:	322.120509
ΔH_f, kcal/mol:	-215.45
Dipole, Da:	7.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.029771
Charge, e:	0

Chem-info

IUPAC name:

2-[(7-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methylidene]indene-1,3-dione

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C=C(C(=O)[O-])NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC

DOS

IR

Vibrations