Geometry & MOs

Info

ID:	196575
PubChem CID:	78848860
Reduced:	OS2N5C21H25 (1)
Stoich.:	AB2C5D21E25 (1)
Weight, g/mol:	408.204907
ΔH_f, kcal/mol:	43.81
Dipole, Da:	5.39
IP(EA), eV:	-8.65(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-benzoyl-1,4-diazepan-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone

Drug info:

PubChemData

Smile

CC(C(=O)N1CCCC1C2=CC=CS2)N3CCN(CC3)C4=C5C=CSC5=NC=N4

DOS

IR

Vibrations