Geometry & MOs

Info

ID:	88719
PubChem CID:	49956269
Reduced:	BrNOCl3C16H16 (1)
Stoich.:	ABCD3E16F16 (1)
Weight, g/mol:	461.040923
ΔH_f, kcal/mol:	15.54
Dipole, Da:	3.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.814324
Charge, e:	-2

Chem-info

IUPAC name:

N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;dichloride

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CNCCC2=C(C=C(C=C2)Cl)Cl)Br.[Cl-]

DOS

IR

Vibrations