Geometry & MOs

Info

ID:	168321
PubChem CID:	74951262
Reduced:	BrON5H20C25 (1)
Stoich.:	ABC5D20E25 (1)
Weight, g/mol:	566.300539
ΔH_f, kcal/mol:	96.03
Dipole, Da:	3.51
IP(EA), eV:	-8.55(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[3-[3-(diaminomethylideneamino)propyl]-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-1-benzofuran-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)C=CC2=CC=C(C=C2)Br)NC3=NC=CC(=N3)C4=CN=CC=C4

DOS

IR

Vibrations