Geometry & MOs

Info

ID:	174894
PubChem CID:	75826725
Reduced:	BrSN2O4H19C20 (1)
Stoich.:	ABC2D4E19F20 (1)
Weight, g/mol:	336.129634
ΔH_f, kcal/mol:	-57.54
Dipole, Da:	4.06
IP(EA), eV:	-9.33(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzothiophen-2-yl-(2-pyridin-4-ylazepan-1-yl)methanone

Drug info:

PubChemData

Smile

CCOC(=C1C(C(C(=NC1=O)SCC(=O)C2CC2)C#N)C3=CC=C(C=C3)Br)O

DOS

IR

Vibrations