Geometry & MOs

Info

ID:	166002
PubChem CID:	74623954
Reduced:	OS2N5C16H24 (1)
Stoich.:	AB2C5D16E24 (1)
Weight, g/mol:	426.250515
ΔH_f, kcal/mol:	54.07
Dipole, Da:	10.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.821569
Charge, e:	1

Chem-info

IUPAC name:

[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)C[NH+]2CCCC2C(=O)N(C)C)C3=CC=CS3

DOS

IR

Vibrations