Geometry & MOs

Info

ID:	136186
PubChem CID:	51994067
Reduced:	BrNOCl2C24H25 (1)
Stoich.:	ABCD2E24F25 (1)
Weight, g/mol:	454.07846
ΔH_f, kcal/mol:	18.42
Dipole, Da:	5.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.056785
Charge, e:	1

Chem-info

IUPAC name:

[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium

Drug info:

PubChemData

Smile

C[C@H](CCC1=CC=CC=C1)[NH2+]CC2=C(C=CC(=C2)Br)OCC3=CC(=C(C=C3)Cl)Cl

DOS

IR

Vibrations