Geometry & MOs

Info

ID:	192464
PubChem CID:	78272406
Reduced:	SO5N6C23H29 (1)
Stoich.:	AB5C6D23E29 (1)
Weight, g/mol:	378.147867
ΔH_f, kcal/mol:	-149.97
Dipole, Da:	6.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757075
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[3-(2-fluorophenoxy)-8-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate

Drug info:

PubChemData

Smile

CN1C(=O)C(C(=[N+](C1=O)C)N)C(=O)CSC2=NC3=CC=CC=C3C(=O)N2CCCN4CCOCC4

DOS

IR

Vibrations