Geometry & MOs

Info

ID:	136150
PubChem CID:	51987198
Reduced:	BrNO3C14H23 (1)
Stoich.:	ABC3D14E23 (1)
Weight, g/mol:	274.120996
ΔH_f, kcal/mol:	-97.81
Dipole, Da:	8.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.113265
Charge, e:	1

Chem-info

IUPAC name:

(3-chloro-4,5-dimethoxyphenyl)methyl-(4-hydroxybutyl)azanium

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)C[NH2+]CCCCO)Br)OC

DOS

IR

Vibrations