Geometry & MOs

Info

ID:	138615
PubChem CID:	52394527
Reduced:	O2N4C20H23 (1)
Stoich.:	A2B4C20D23 (1)
Weight, g/mol:	316.238888
ΔH_f, kcal/mol:	10.74
Dipole, Da:	7.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.789362
Charge, e:	1

Chem-info

IUPAC name:

[4-(2-methylpropyl)-1,4-diazepan-4-ium-1-yl]-[2-(prop-2-enylamino)phenyl]methanone

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C[NH+](CCC[N+]2=CNC=C2)CC3=CC=NC=C3)C(=O)[O-]

DOS

IR

Vibrations