Geometry & MOs

Info

ID:	136200
PubChem CID:	51996664
Reduced:	BrNCl2O2C17H19 (1)
Stoich.:	ABC2D2E17F19 (1)
Weight, g/mol:	393.15811
ΔH_f, kcal/mol:	-40.99
Dipole, Da:	6.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.063012
Charge, e:	1

Chem-info

IUPAC name:

[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methyl-[(2R)-2-hydroxypropyl]azanium

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1COC2=C(C=C(C=C2)Br)C[NH2+]CCCO)Cl)Cl

DOS

IR

Vibrations