Geometry & MOs

Info

ID:	192307
PubChem CID:	78254876
Reduced:	NO6C20H22 (1)
Stoich.:	AB6C20D22 (1)
Weight, g/mol:	484.128881
ΔH_f, kcal/mol:	-173.24
Dipole, Da:	15.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.150477
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[7-[2-(4-chlorophenyl)-2-oxoethoxy]-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl]oxy]benzoate

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1OC(=O)C3=C2CCCC3)OC(C)C(=O)NCCC(=O)[O-]

DOS

IR

Vibrations