Geometry & MOs

Info

ID:	174470
PubChem CID:	75766960
Reduced:	NCl2O3C20H24 (1)
Stoich.:	AB2C3D20E24 (1)
Weight, g/mol:	260.105346
ΔH_f, kcal/mol:	-81.01
Dipole, Da:	6.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.018349
Charge, e:	1

Chem-info

IUPAC name:

(5-chloro-2,3-dimethoxyphenyl)methyl-(2-hydroxypropyl)azanium

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C[NH2+]CC2CCCO2)Cl)OCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations