Geometry & MOs

Info

ID:	166310
PubChem CID:	74668334
Reduced:	ClN3O3C27H33 (1)
Stoich.:	AB3C3D27E33 (1)
Weight, g/mol:	337.131895
ΔH_f, kcal/mol:	-80.83
Dipole, Da:	4.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751887
Charge, e:	1

Chem-info

IUPAC name:

3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

C[NH+]1CCC2(CC1)CC(C3=CC=CC=C3O2)NC(=O)C4CCCN(C4)C(=O)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations