Geometry & MOs

Info

ID:	169421
PubChem CID:	75103020
Reduced:	OSF3N6C20H21 (1)
Stoich.:	ABC3D6E20F21 (1)
Weight, g/mol:	343.141973
ΔH_f, kcal/mol:	-132.56
Dipole, Da:	0.82
IP(EA), eV:	-8.38(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carbonyl)amino]benzoate

Drug info:

PubChemData

Smile

CN1CCN(CC1)CC2=CC3=C(C=C2)NC(=C(C4=NC=CC(=N4)C(F)(F)F)C(=O)N)S3

DOS

IR

Vibrations