Geometry & MOs

Info

ID:	80291
PubChem CID:	49833855
Reduced:	O3N9C26H33 (1)
Stoich.:	A3B9C26D33 (1)
Weight, g/mol:	404.221226
ΔH_f, kcal/mol:	-23.28
Dipole, Da:	7.48
IP(EA), eV:	-8.96(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

azepan-1-yl-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=NC2=C(N1C3=NC4=C(C(=N3)N5CCOCC5)N=C(N4C)C(=O)N6CCC(CC6)C(C)(C)O)C=NC=C2

DOS

IR

Vibrations