Geometry & MOs

Info

ID:	193993
PubChem CID:	78465007
Reduced:	ClN2O4C15H22 (1)
Stoich.:	AB2C4D15E22 (1)
Weight, g/mol:	321.217818
ΔH_f, kcal/mol:	-140.07
Dipole, Da:	10.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.087651
Charge, e:	1

Chem-info

IUPAC name:

[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]methyl-(oxolan-2-ylmethyl)azanium

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C[NH2+]CC2CCCO2)Cl)OCC(=O)N

DOS

IR

Vibrations