Geometry & MOs

Info

ID:	195714
PubChem CID:	78726471
Reduced:	OSN4H18C19 (1)
Stoich.:	ABC4D18E19 (1)
Weight, g/mol:	313.111422
ΔH_f, kcal/mol:	76.27
Dipole, Da:	8.08
IP(EA), eV:	-8.9(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CC(C#N)SC2=NNC(=N2)C3=CC=C(C=C3)OC

DOS

IR

Vibrations