Geometry & MOs

Info

ID:	188606
PubChem CID:	77740838
Reduced:	NSO5C19H23 (1)
Stoich.:	ABC5D19E23 (1)
Weight, g/mol:	496.160283
ΔH_f, kcal/mol:	-158.7
Dipole, Da:	3.38
IP(EA), eV:	-8.78(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[4-(6-cyano-1-benzothiophen-3-yl)-2-methylpiperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-sulfonamide

Drug info:

PubChemData

Smile

CN(C(CC1=CC=C(C=C1)OC)C(=O)OC)S(=O)(=O)CC2=CC=CC=C2

DOS

IR

Vibrations