Geometry & MOs

Info

ID:	139480
PubChem CID:	52539398
Reduced:	ClN2O2C18H26 (1)
Stoich.:	AB2C2D18E26 (1)
Weight, g/mol:	358.201833
ΔH_f, kcal/mol:	-34.52
Dipole, Da:	2.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752330
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-[(3-ethoxy-2-hydroxyphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)Cl)O[C@@H](C)C(=O)N2CCC[NH+](CC2)C3CC3

DOS

IR

Vibrations